3-ethyl-1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]pyrrolidin-2-one;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;1-[[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;1-[[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol

C176H193F11N36O15S3 — CID 158950086

IUPAC3-ethyl-1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]pyrrolidin-2-one;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;1-[[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;1-[[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol
SMILESCCC1CCN(c2cc(C)c(Oc3ncccc3-c3ccnc(N[C@@H]4CNC[C@@H](F)C4)n3)c3ccccc23)C1=O.CCCS(=O)(=O)Nc1c(F)c(C)c(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c2ccccc12.Cc1c(F)c(NCC(C)O)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@H](F)C2)n1.Cc1c(F)c(NS(=O)(=O)CCC(C)(C)C)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@H](F)C2)n1.Cc1c(F)c(NS(=O)(=O)CCC(C)(C)F)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@H](F)C2)n1.Cc1cc(NCC(C)O)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@H](F)C2)n1
InChIInChI=1S/C31H36F2N6O3S.C31H33FN6O2.C30H33F3N6O3S.C28H30F2N6O3S.C28H30F2N6O2.C28H31FN6O2/c1-19-26(33)27(39-43(40,41)15-12-31(2,3)4)22-8-5-6-9-23(22)28(19)42-29-24(10-7-13-35-29)25-11-14-36-30(38-25)37-21-16-20(32)17-34-18-21;1-3-20-11-14-38(30(20)39)27-15-19(2)28(24-8-5-4-7-23(24)27)40-29-25(9-6-12-34-29)26-10-13-35-31(37-26)36-22-16-21(32)17-33-18-22;1-18-25(32)26(39-43(40,41)14-11-30(2,3)33)21-7-4-5-8-22(21)27(18)42-28-23(9-6-12-35-28)24-10-13-36-29(38-24)37-20-15-19(31)16-34-17-20;1-3-13-40(37,38)36-25-20-7-4-5-8-21(20)26(17(2)24(25)30)39-27-22(9-6-11-32-27)23-10-12-33-28(35-23)34-19-14-18(29)15-31-16-19;1-16(37)13-34-25-20-6-3-4-7-21(20)26(17(2)24(25)30)38-27-22(8-5-10-32-27)23-9-11-33-28(36-23)35-19-12-18(29)14-31-15-19;1-17-12-25(33-14-18(2)36)21-6-3-4-7-22(21)26(17)37-27-23(8-5-10-31-27)24-9-11-32-28(35-24)34-20-13-19(29)15-30-16-20/h5-11,13-14,20-21,34,39H,12,15-18H2,1-4H3,(H,36,37,38);4-10,12-13,15,20-22,33H,3,11,14,16-18H2,1-2H3,(H,35,36,37);4-10,12-13,19-20,34,39H,11,14-17H2,1-3H3,(H,36,37,38);4-12,18-19,31,36H,3,13-16H2,1-2H3,(H,33,34,35);3-11,16,18-19,31,34,37H,12-15H2,1-2H3,(H,33,35,36);3-12,18-20,30,33,36H,13-16H2,1-2H3,(H,32,34,35)/t20-,21-;20?,21-,22-;19-,20-;18-,19-;16?,18-,19-;18?,19-,20-/m000000/s1
InChIKeyJLHTWCBQOOLALM-SNSPMJEOSA-N
MW3357.90 g/mol
LogP32.54
Rot. Bonds51

About 3-ethyl-1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]pyrrolidin-2-one;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;1-[[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;1-[[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol

3-ethyl-1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]pyrrolidin-2-one;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;1-[[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;1-[[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol (PubChem CID 158950086) has the molecular formula C176H193F11N36O15S3 and a molecular weight of 3357.90 g/mol. Its IUPAC name is 3-ethyl-1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]pyrrolidin-2-one;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;1-[[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;1-[[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol.

Molecular Properties

Compound Name3-ethyl-1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]pyrrolidin-2-one;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;1-[[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;1-[[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol
PubChem CID158950086
Molecular FormulaC176H193F11N36O15S3
Molecular Weight3357.90 g/mol
Exact Mass3355.44
IUPAC Name3-ethyl-1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]pyrrolidin-2-one;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;1-[[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;1-[[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol
SMILESCCC1CCN(c2cc(C)c(Oc3ncccc3-c3ccnc(N[C@@H]4CNC[C@@H](F)C4)n3)c3ccccc23)C1=O.CCCS(=O)(=O)Nc1c(F)c(C)c(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c2ccccc12.Cc1c(F)c(NCC(C)O)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@H](F)C2)n1.Cc1c(F)c(NS(=O)(=O)CCC(C)(C)C)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@H](F)C2)n1.Cc1c(F)c(NS(=O)(=O)CCC(C)(C)F)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@H](F)C2)n1.Cc1cc(NCC(C)O)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@H](F)C2)n1
InChIInChI=1S/C31H36F2N6O3S.C31H33FN6O2.C30H33F3N6O3S.C28H30F2N6O3S.C28H30F2N6O2.C28H31FN6O2/c1-19-26(33)27(39-43(40,41)15-12-31(2,3)4)22-8-5-6-9-23(22)28(19)42-29-24(10-7-13-35-29)25-11-14-36-30(38-25)37-21-16-20(32)17-34-18-21;1-3-20-11-14-38(30(20)39)27-15-19(2)28(24-8-5-4-7-23(24)27)40-29-25(9-6-12-34-29)26-10-13-35-31(37-26)36-22-16-21(32)17-33-18-22;1-18-25(32)26(39-43(40,41)14-11-30(2,3)33)21-7-4-5-8-22(21)27(18)42-28-23(9-6-12-35-28)24-10-13-36-29(38-24)37-20-15-19(31)16-34-17-20;1-3-13-40(37,38)36-25-20-7-4-5-8-21(20)26(17(2)24(25)30)39-27-22(9-6-11-32-27)23-10-12-33-28(35-23)34-19-14-18(29)15-31-16-19;1-16(37)13-34-25-20-6-3-4-7-21(20)26(17(2)24(25)30)38-27-22(8-5-10-32-27)23-9-11-33-28(36-23)35-19-12-18(29)14-31-15-19;1-17-12-25(33-14-18(2)36)21-6-3-4-7-22(21)26(17)37-27-23(8-5-10-31-27)24-9-11-32-28(35-24)34-20-13-19(29)15-30-16-20/h5-11,13-14,20-21,34,39H,12,15-18H2,1-4H3,(H,36,37,38);4-10,12-13,15,20-22,33H,3,11,14,16-18H2,1-2H3,(H,35,36,37);4-10,12-13,19-20,34,39H,11,14-17H2,1-3H3,(H,36,37,38);4-12,18-19,31,36H,3,13-16H2,1-2H3,(H,33,34,35);3-11,16,18-19,31,34,37H,12-15H2,1-2H3,(H,33,35,36);3-12,18-20,30,33,36H,13-16H2,1-2H3,(H,32,34,35)/t20-,21-;20?,21-,22-;19-,20-;18-,19-;16?,18-,19-;18?,19-,20-/m000000/s1
InChIKeyJLHTWCBQOOLALM-SNSPMJEOSA-N
XLogP32.54
TPSA655.10 Ų
H-Bond Donors19
H-Bond Acceptors47
Rotatable Bonds51
Heavy Atoms241
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003357.90
LogP ≤ 532.54
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1047

Analyze 3-ethyl-1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]pyrrolidin-2-one;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;1-[[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;1-[[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

2,2,2-trifluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide
CID 155925857
3-[[4-[2-[6-Fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methylpropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 135326596
N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide
CID 135326600
N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide
CID 135326605
3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide
CID 135326634
(2R)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methoxypropane-1-sulfonamide
CID 135326657
3-[[4-[2-[5-[[4-(Difluoromethyl)phenyl]methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 135326661
N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methoxypropane-1-sulfonamide
CID 135326663
N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methoxypropane-1-sulfonamide
CID 135326665
N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide
CID 135326669
Tert-butyl 3-[[4-[2-[6-fluoro-5-(3-methoxypropylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 135326681
tert-butyl (3S)-3-[[4-[2-[6-fluoro-5-(3-methoxypropylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 135326682

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]pyrrolidin-2-one;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;1-[[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;1-[[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol?
The IUPAC name of 3-ethyl-1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]pyrrolidin-2-one;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;1-[[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;1-[[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol (CID 158950086) is 3-ethyl-1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]pyrrolidin-2-one;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;1-[[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;1-[[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol.
What is the SMILES notation for 3-ethyl-1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]pyrrolidin-2-one;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;1-[[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;1-[[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol?
The canonical SMILES for 3-ethyl-1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]pyrrolidin-2-one;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;1-[[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;1-[[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol is CCC1CCN(c2cc(C)c(Oc3ncccc3-c3ccnc(N[C@@H]4CNC[C@@H](F)C4)n3)c3ccccc23)C1=O.CCCS(=O)(=O)Nc1c(F)c(C)c(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c2ccccc12.Cc1c(F)c(NCC(C)O)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@H](F)C2)n1.Cc1c(F)c(NS(=O)(=O)CCC(C)(C)C)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@H](F)C2)n1.Cc1c(F)c(NS(=O)(=O)CCC(C)(C)F)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@H](F)C2)n1.Cc1cc(NCC(C)O)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@H](F)C2)n1.
What is the InChIKey of 3-ethyl-1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]pyrrolidin-2-one;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;1-[[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;1-[[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol?
The InChIKey is JLHTWCBQOOLALM-SNSPMJEOSA-N. The full InChI is InChI=1S/C31H36F2N6O3S.C31H33FN6O2.C30H33F3N6O3S.C28H30F2N6O3S.C28H30F2N6O2.C28H31FN6O2/c1-19-26(33)27(39-43(40,41)15-12-31(2,3)4)22-8-5-6-9-23(22)28(19)42-29-24(10-7-13-35-29)25-11-14-36-30(38-25)37-21-16-20(32)17-34-18-21;1-3-20-11-14-38(30(20)39)27-15-19(2)28(24-8-5-4-7-23(24)27)40-29-25(9-6-12-34-29)26-10-13-35-31(37-26)36-22-16-21(32)17-33-18-22;1-18-25(32)26(39-43(40,41)14-11-30(2,3)33)21-7-4-5-8-22(21)27(18)42-28-23(9-6-12-35-28)24-10-13-36-29(38-24)37-20-15-19(31)16-34-17-20;1-3-13-40(37,38)36-25-20-7-4-5-8-21(20)26(17(2)24(25)30)39-27-22(9-6-11-32-27)23-10-12-33-28(35-23)34-19-14-18(29)15-31-16-19;1-16(37)13-34-25-20-6-3-4-7-21(20)26(17(2)24(25)30)38-27-22(8-5-10-32-27)23-9-11-33-28(36-23)35-19-12-18(29)14-31-15-19;1-17-12-25(33-14-18(2)36)21-6-3-4-7-22(21)26(17)37-27-23(8-5-10-31-27)24-9-11-32-28(35-24)34-20-13-19(29)15-30-16-20/h5-11,13-14,20-21,34,39H,12,15-18H2,1-4H3,(H,36,37,38);4-10,12-13,15,20-22,33H,3,11,14,16-18H2,1-2H3,(H,35,36,37);4-10,12-13,19-20,34,39H,11,14-17H2,1-3H3,(H,36,37,38);4-12,18-19,31,36H,3,13-16H2,1-2H3,(H,33,34,35);3-11,16,18-19,31,34,37H,12-15H2,1-2H3,(H,33,35,36);3-12,18-20,30,33,36H,13-16H2,1-2H3,(H,32,34,35)/t20-,21-;20?,21-,22-;19-,20-;18-,19-;16?,18-,19-;18?,19-,20-/m000000/s1.
What are the key properties of 3-ethyl-1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]pyrrolidin-2-one;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;1-[[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;1-[[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol?
3-ethyl-1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]pyrrolidin-2-one;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;1-[[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;1-[[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol has a molecular weight of 3357.90 g/mol, XLogP of 32.54, 51 rotatable bonds, 19 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]pyrrolidin-2-one;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;1-[[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;1-[[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol is sourced from PubChem (CID 158950086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).