tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;1-[(3S,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(methoxymethyl)oxirane;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline

C173H201F23IN23O29S6 — CID 167560260

IUPACtert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;1-[(3S,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(methoxymethyl)oxirane;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline
SMILESC#CCNc1ccc(S(C)(=O)=O)cc1OC.CC(C)(C)OC(=O)N1CCC(=O)C(F)C1.COCC(O)CN1CC[C@H](Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)[C@@H](F)C1.COCC(O)CN1CC[C@H](Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)[C@H](F)C1.COCC1CO1.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N)cccc2n1CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C(=O)OC(C)(C)C)CC3F)cccc2n1CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCNCC3F)cccc2n1CC(F)(F)F.Nc1cccc2c1cc(I)n2CC(F)(F)F
InChIInChI=1S/C31H36F4N4O5S.2C30H36F4N4O5S.C26H28F4N4O3S.C21H20F3N3O3S.C11H13NO3S.C10H8F3IN2.C10H16FNO3.C4H8O2/c1-30(2,3)44-29(40)38-15-13-25(23(32)18-38)37-24-9-6-10-27-22(24)16-20(39(27)19-31(33,34)35)8-7-14-36-26-12-11-21(45(5,41)42)17-28(26)43-4;2*1-42-18-21(39)16-37-13-11-26(24(31)17-37)36-25-7-4-8-28-23(25)14-20(38(28)19-30(32,33)34)6-5-12-35-27-10-9-22(44(3,40)41)15-29(27)43-2;1-37-25-14-18(38(2,35)36)8-9-23(25)32-11-4-5-17-13-19-21(33-22-10-12-31-15-20(22)27)6-3-7-24(19)34(17)16-26(28,29)30;1-30-20-12-15(31(2,28)29)8-9-18(20)26-10-4-5-14-11-16-17(25)6-3-7-19(16)27(14)13-21(22,23)24;1-4-7-12-10-6-5-9(16(3,13)14)8-11(10)15-2;11-10(12,13)5-16-8-3-1-2-7(15)6(8)4-9(16)14;1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12;1-5-2-4-3-6-4/h6,9-12,16-17,23,25,36-37H,13-15,18-19H2,1-5H3;2*4,7-10,14-15,21,24,26,35-36,39H,11-13,16-19H2,1-3H3;3,6-9,13-14,20,22,31-33H,10-12,15-16H2,1-2H3;3,6-9,11-12,26H,10,13,25H2,1-2H3;1,5-6,8,12H,7H2,2-3H3;1-4H,5,15H2;7H,4-6H2,1-3H3;4H,2-3H2,1H3/t;21?,24-,26+;21?,24-,26-;;;;;;/m.10....../s1
InChIKeyDOGHRCVFBUACDO-XOCSCKINSA-N
MW3822.90 g/mol
LogP27.61
Rot. Bonds48

About tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;1-[(3S,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(methoxymethyl)oxirane;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline

tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;1-[(3S,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(methoxymethyl)oxirane;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline (PubChem CID 167560260) has the molecular formula C173H201F23IN23O29S6 and a molecular weight of 3822.90 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;1-[(3S,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(methoxymethyl)oxirane;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;1-[(3S,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(methoxymethyl)oxirane;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline
PubChem CID167560260
Molecular FormulaC173H201F23IN23O29S6
Molecular Weight3822.90 g/mol
Exact Mass3820.20
IUPAC Nametert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;1-[(3S,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(methoxymethyl)oxirane;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline
SMILESC#CCNc1ccc(S(C)(=O)=O)cc1OC.CC(C)(C)OC(=O)N1CCC(=O)C(F)C1.COCC(O)CN1CC[C@H](Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)[C@@H](F)C1.COCC(O)CN1CC[C@H](Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)[C@H](F)C1.COCC1CO1.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N)cccc2n1CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C(=O)OC(C)(C)C)CC3F)cccc2n1CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCNCC3F)cccc2n1CC(F)(F)F.Nc1cccc2c1cc(I)n2CC(F)(F)F
InChIInChI=1S/C31H36F4N4O5S.2C30H36F4N4O5S.C26H28F4N4O3S.C21H20F3N3O3S.C11H13NO3S.C10H8F3IN2.C10H16FNO3.C4H8O2/c1-30(2,3)44-29(40)38-15-13-25(23(32)18-38)37-24-9-6-10-27-22(24)16-20(39(27)19-31(33,34)35)8-7-14-36-26-12-11-21(45(5,41)42)17-28(26)43-4;2*1-42-18-21(39)16-37-13-11-26(24(31)17-37)36-25-7-4-8-28-23(25)14-20(38(28)19-30(32,33)34)6-5-12-35-27-10-9-22(44(3,40)41)15-29(27)43-2;1-37-25-14-18(38(2,35)36)8-9-23(25)32-11-4-5-17-13-19-21(33-22-10-12-31-15-20(22)27)6-3-7-24(19)34(17)16-26(28,29)30;1-30-20-12-15(31(2,28)29)8-9-18(20)26-10-4-5-14-11-16-17(25)6-3-7-19(16)27(14)13-21(22,23)24;1-4-7-12-10-6-5-9(16(3,13)14)8-11(10)15-2;11-10(12,13)5-16-8-3-1-2-7(15)6(8)4-9(16)14;1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12;1-5-2-4-3-6-4/h6,9-12,16-17,23,25,36-37H,13-15,18-19H2,1-5H3;2*4,7-10,14-15,21,24,26,35-36,39H,11-13,16-19H2,1-3H3;3,6-9,13-14,20,22,31-33H,10-12,15-16H2,1-2H3;3,6-9,11-12,26H,10,13,25H2,1-2H3;1,5-6,8,12H,7H2,2-3H3;1-4H,5,15H2;7H,4-6H2,1-3H3;4H,2-3H2,1H3/t;21?,24-,26+;21?,24-,26-;;;;;;/m.10....../s1
InChIKeyDOGHRCVFBUACDO-XOCSCKINSA-N
XLogP27.61
TPSA637.48 Ų
H-Bond Donors15
H-Bond Acceptors50
Rotatable Bonds48
Heavy Atoms255
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003822.90
LogP ≤ 527.61
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;1-[(3S,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(methoxymethyl)oxirane;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;1-[(3S,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(methoxymethyl)oxirane;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline?
The IUPAC name of tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;1-[(3S,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(methoxymethyl)oxirane;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline (CID 167560260) is tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;1-[(3S,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(methoxymethyl)oxirane;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline.
What is the SMILES notation for tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;1-[(3S,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(methoxymethyl)oxirane;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline?
The canonical SMILES for tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;1-[(3S,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(methoxymethyl)oxirane;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline is C#CCNc1ccc(S(C)(=O)=O)cc1OC.CC(C)(C)OC(=O)N1CCC(=O)C(F)C1.COCC(O)CN1CC[C@H](Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)[C@@H](F)C1.COCC(O)CN1CC[C@H](Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)[C@H](F)C1.COCC1CO1.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N)cccc2n1CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C(=O)OC(C)(C)C)CC3F)cccc2n1CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCNCC3F)cccc2n1CC(F)(F)F.Nc1cccc2c1cc(I)n2CC(F)(F)F.
What is the InChIKey of tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;1-[(3S,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(methoxymethyl)oxirane;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline?
The InChIKey is DOGHRCVFBUACDO-XOCSCKINSA-N. The full InChI is InChI=1S/C31H36F4N4O5S.2C30H36F4N4O5S.C26H28F4N4O3S.C21H20F3N3O3S.C11H13NO3S.C10H8F3IN2.C10H16FNO3.C4H8O2/c1-30(2,3)44-29(40)38-15-13-25(23(32)18-38)37-24-9-6-10-27-22(24)16-20(39(27)19-31(33,34)35)8-7-14-36-26-12-11-21(45(5,41)42)17-28(26)43-4;2*1-42-18-21(39)16-37-13-11-26(24(31)17-37)36-25-7-4-8-28-23(25)14-20(38(28)19-30(32,33)34)6-5-12-35-27-10-9-22(44(3,40)41)15-29(27)43-2;1-37-25-14-18(38(2,35)36)8-9-23(25)32-11-4-5-17-13-19-21(33-22-10-12-31-15-20(22)27)6-3-7-24(19)34(17)16-26(28,29)30;1-30-20-12-15(31(2,28)29)8-9-18(20)26-10-4-5-14-11-16-17(25)6-3-7-19(16)27(14)13-21(22,23)24;1-4-7-12-10-6-5-9(16(3,13)14)8-11(10)15-2;11-10(12,13)5-16-8-3-1-2-7(15)6(8)4-9(16)14;1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12;1-5-2-4-3-6-4/h6,9-12,16-17,23,25,36-37H,13-15,18-19H2,1-5H3;2*4,7-10,14-15,21,24,26,35-36,39H,11-13,16-19H2,1-3H3;3,6-9,13-14,20,22,31-33H,10-12,15-16H2,1-2H3;3,6-9,11-12,26H,10,13,25H2,1-2H3;1,5-6,8,12H,7H2,2-3H3;1-4H,5,15H2;7H,4-6H2,1-3H3;4H,2-3H2,1H3/t;21?,24-,26+;21?,24-,26-;;;;;;/m.10....../s1.
What are the key properties of tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;1-[(3S,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(methoxymethyl)oxirane;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline?
tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;1-[(3S,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(methoxymethyl)oxirane;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline has a molecular weight of 3822.90 g/mol, XLogP of 27.61, 48 rotatable bonds, 15 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;1-[(3S,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(methoxymethyl)oxirane;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline is sourced from PubChem (CID 167560260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).