tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-fluoroprop-2-enoic acid;sulfane

C179H205Cl5F17N33O21S2 — CID 158005252

IUPACtert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-fluoroprop-2-enoic acid;sulfane
SMILESC=C(F)C(=O)O.CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1CO.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CC(F)(F)CN3)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C1.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CC(F)(F)CN3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]C[C@H]1CN(c2nc(S(C)=O)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C38H45ClF3N7O5.C36H38ClF4N7O4.C34H38ClF3N6O3.C29H30ClF3N6O.C29H32ClFN6O3S.C10H17F2NO3.C3H3FO2.H2S/c1-36(2,3)53-34(50)48-16-15-47(19-25(48)18-43-7)32-26-13-14-46(29-10-8-9-23-11-12-27(40)31(39)30(23)29)20-28(26)44-33(45-32)52-21-24-17-38(41,42)22-49(24)35(51)54-37(4,5)6;1-21(38)32(49)47-14-13-46(17-24(47)16-42-5)31-25-11-12-45(28-8-6-7-22-9-10-26(39)30(37)29(22)28)18-27(25)43-33(44-31)51-19-23-15-36(40,41)20-48(23)34(50)52-35(2,3)4;1-33(2,3)47-32(45)44-20-34(37,38)15-23(44)19-46-31-40-26-18-42(27-9-5-8-22-10-11-25(36)29(35)28(22)27)14-12-24(26)30(41-31)43-13-6-7-21(17-43)16-39-4;1-34-13-18-4-3-10-39(14-18)27-21-9-11-38(24-6-2-5-19-7-8-22(31)26(30)25(19)24)15-23(21)36-28(37-27)40-16-20-12-29(32,33)17-35-20;1-29(2,3)40-28(38)37-14-13-36(16-19(37)15-32-4)26-20-11-12-35(17-22(20)33-27(34-26)41(5)39)23-8-6-7-18-9-10-21(31)25(30)24(18)23;1-9(2,3)16-8(15)13-6-10(11,12)4-7(13)5-14;1-2(4)3(5)6;/h8-12,24-25H,13-22H2,1-6H3;6-10,23-24H,1,11-20H2,2-4H3;5,8-11,21,23H,6-7,12-20H2,1-3H3;2,5-8,18,20,35H,3-4,9-17H2;6-10,19H,11-17H2,1-3,5H3;7,14H,4-6H2,1-3H3;1H2,(H,5,6);1H2/t24-,25-;23-,24-;21-,23-;18-,20-;19-,41?;7-;;/m000000../s1
InChIKeyFEFGCGLTBPBRDJ-IQBGCQSGSA-N
MW3719.18 g/mol
LogP33.78
Rot. Bonds31

About tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-fluoroprop-2-enoic acid;sulfane

tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-fluoroprop-2-enoic acid;sulfane (PubChem CID 158005252) has the molecular formula C179H205Cl5F17N33O21S2 and a molecular weight of 3719.18 g/mol. Its IUPAC name is tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-fluoroprop-2-enoic acid;sulfane.

Molecular Properties

Compound Nametert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-fluoroprop-2-enoic acid;sulfane
PubChem CID158005252
Molecular FormulaC179H205Cl5F17N33O21S2
Molecular Weight3719.18 g/mol
Exact Mass3714.36
IUPAC Nametert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-fluoroprop-2-enoic acid;sulfane
SMILESC=C(F)C(=O)O.CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1CO.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CC(F)(F)CN3)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C1.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CC(F)(F)CN3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]C[C@H]1CN(c2nc(S(C)=O)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C38H45ClF3N7O5.C36H38ClF4N7O4.C34H38ClF3N6O3.C29H30ClF3N6O.C29H32ClFN6O3S.C10H17F2NO3.C3H3FO2.H2S/c1-36(2,3)53-34(50)48-16-15-47(19-25(48)18-43-7)32-26-13-14-46(29-10-8-9-23-11-12-27(40)31(39)30(23)29)20-28(26)44-33(45-32)52-21-24-17-38(41,42)22-49(24)35(51)54-37(4,5)6;1-21(38)32(49)47-14-13-46(17-24(47)16-42-5)31-25-11-12-45(28-8-6-7-22-9-10-26(39)30(37)29(22)28)18-27(25)43-33(44-31)51-19-23-15-36(40,41)20-48(23)34(50)52-35(2,3)4;1-33(2,3)47-32(45)44-20-34(37,38)15-23(44)19-46-31-40-26-18-42(27-9-5-8-22-10-11-25(36)29(35)28(22)27)14-12-24(26)30(41-31)43-13-6-7-21(17-43)16-39-4;1-34-13-18-4-3-10-39(14-18)27-21-9-11-38(24-6-2-5-19-7-8-22(31)26(30)25(19)24)15-23(21)36-28(37-27)40-16-20-12-29(32,33)17-35-20;1-29(2,3)40-28(38)37-14-13-36(16-19(37)15-32-4)26-20-11-12-35(17-22(20)33-27(34-26)41(5)39)23-8-6-7-18-9-10-21(31)25(30)24(18)23;1-9(2,3)16-8(15)13-6-10(11,12)4-7(13)5-14;1-2(4)3(5)6;/h8-12,24-25H,13-22H2,1-6H3;6-10,23-24H,1,11-20H2,2-4H3;5,8-11,21,23H,6-7,12-20H2,1-3H3;2,5-8,18,20,35H,3-4,9-17H2;6-10,19H,11-17H2,1-3,5H3;7,14H,4-6H2,1-3H3;1H2,(H,5,6);1H2/t24-,25-;23-,24-;21-,23-;18-,20-;19-,41?;7-;;/m000000../s1
InChIKeyFEFGCGLTBPBRDJ-IQBGCQSGSA-N
XLogP33.78
TPSA504.20 Ų
H-Bond Donors3
H-Bond Acceptors41
Rotatable Bonds31
Heavy Atoms257
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003719.18
LogP ≤ 533.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1041

Analyze tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-fluoroprop-2-enoic acid;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-fluoroprop-2-enoic acid;sulfane?
The IUPAC name of tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-fluoroprop-2-enoic acid;sulfane (CID 158005252) is tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-fluoroprop-2-enoic acid;sulfane.
What is the SMILES notation for tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-fluoroprop-2-enoic acid;sulfane?
The canonical SMILES for tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-fluoroprop-2-enoic acid;sulfane is C=C(F)C(=O)O.CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1CO.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CC(F)(F)CN3)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C1.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CC(F)(F)CN3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]C[C@H]1CN(c2nc(S(C)=O)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-fluoroprop-2-enoic acid;sulfane?
The InChIKey is FEFGCGLTBPBRDJ-IQBGCQSGSA-N. The full InChI is InChI=1S/C38H45ClF3N7O5.C36H38ClF4N7O4.C34H38ClF3N6O3.C29H30ClF3N6O.C29H32ClFN6O3S.C10H17F2NO3.C3H3FO2.H2S/c1-36(2,3)53-34(50)48-16-15-47(19-25(48)18-43-7)32-26-13-14-46(29-10-8-9-23-11-12-27(40)31(39)30(23)29)20-28(26)44-33(45-32)52-21-24-17-38(41,42)22-49(24)35(51)54-37(4,5)6;1-21(38)32(49)47-14-13-46(17-24(47)16-42-5)31-25-11-12-45(28-8-6-7-22-9-10-26(39)30(37)29(22)28)18-27(25)43-33(44-31)51-19-23-15-36(40,41)20-48(23)34(50)52-35(2,3)4;1-33(2,3)47-32(45)44-20-34(37,38)15-23(44)19-46-31-40-26-18-42(27-9-5-8-22-10-11-25(36)29(35)28(22)27)14-12-24(26)30(41-31)43-13-6-7-21(17-43)16-39-4;1-34-13-18-4-3-10-39(14-18)27-21-9-11-38(24-6-2-5-19-7-8-22(31)26(30)25(19)24)15-23(21)36-28(37-27)40-16-20-12-29(32,33)17-35-20;1-29(2,3)40-28(38)37-14-13-36(16-19(37)15-32-4)26-20-11-12-35(17-22(20)33-27(34-26)41(5)39)23-8-6-7-18-9-10-21(31)25(30)24(18)23;1-9(2,3)16-8(15)13-6-10(11,12)4-7(13)5-14;1-2(4)3(5)6;/h8-12,24-25H,13-22H2,1-6H3;6-10,23-24H,1,11-20H2,2-4H3;5,8-11,21,23H,6-7,12-20H2,1-3H3;2,5-8,18,20,35H,3-4,9-17H2;6-10,19H,11-17H2,1-3,5H3;7,14H,4-6H2,1-3H3;1H2,(H,5,6);1H2/t24-,25-;23-,24-;21-,23-;18-,20-;19-,41?;7-;;/m000000../s1.
What are the key properties of tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-fluoroprop-2-enoic acid;sulfane?
tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-fluoroprop-2-enoic acid;sulfane has a molecular weight of 3719.18 g/mol, XLogP of 33.78, 31 rotatable bonds, 3 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-fluoroprop-2-enoic acid;sulfane is sourced from PubChem (CID 158005252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).