(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide

C152H186Cl4F12N30O6 — CID 167594355

IUPAC(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide
SMILESCN(C)[C@H](CNC(=O)C[C@@H](c1cccnc1)C1(C(C)(F)F)CC1)Cc1ccc2c(c1)CN=C2.CN(C)[C@H](CNC(=O)C[C@@H](c1ccncc1)C1(C(C)(F)F)CC1)Cc1cc2cn[nH]c2cc1Cl.CN(C)[C@H](CNC(=O)C[C@H](c1cccnc1)C1(C(C)(F)F)CC1)Cc1ccc2c(c1)CN=C2.CN(C)[C@H](CNC(=O)C[C@H](c1ccncc1)C1(C(C)(F)F)CC1)Cc1cc2cn[nH]c2cc1Cl.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2cc3cn[nH]c3cc2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2cc3cn[nH]c3cc2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1
InChIInChI=1S/2C26H32F2N4O.2C25H31ClF2N6O.2C25H30ClF2N5O/c2*1-25(27,28)26(8-9-26)23(20-5-4-10-29-15-20)13-24(33)31-17-22(32(2)3)12-18-6-7-19-14-30-16-21(19)11-18;2*1-15-29-11-18(12-30-15)20(25(5-6-25)24(2,27)28)9-23(35)31-14-19(34(3)4)8-16-7-17-13-32-33-22(17)10-21(16)26;2*1-24(27,28)25(6-7-25)20(16-4-8-29-9-5-16)12-23(34)30-15-19(33(2)3)11-17-10-18-14-31-32-22(18)13-21(17)26/h2*4-7,10-11,14-15,22-23H,8-9,12-13,16-17H2,1-3H3,(H,31,33);2*7,10-13,19-20H,5-6,8-9,14H2,1-4H3,(H,31,35)(H,32,33);2*4-5,8-10,13-14,19-20H,6-7,11-12,15H2,1-3H3,(H,30,34)(H,31,32)/t22-,23+;22-,23-;19-,20+;19-,20-;19-,20+;19-,20-/m000000/s1
InChIKeyIVUZTKYBIHVXHA-ONJLIWIESA-N
MW2899.15 g/mol
LogP27.07
Rot. Bonds60

About (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide

(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide (PubChem CID 167594355) has the molecular formula C152H186Cl4F12N30O6 and a molecular weight of 2899.15 g/mol. Its IUPAC name is (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide
PubChem CID167594355
Molecular FormulaC152H186Cl4F12N30O6
Molecular Weight2899.15 g/mol
Exact Mass2895.37
IUPAC Name(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide
SMILESCN(C)[C@H](CNC(=O)C[C@@H](c1cccnc1)C1(C(C)(F)F)CC1)Cc1ccc2c(c1)CN=C2.CN(C)[C@H](CNC(=O)C[C@@H](c1ccncc1)C1(C(C)(F)F)CC1)Cc1cc2cn[nH]c2cc1Cl.CN(C)[C@H](CNC(=O)C[C@H](c1cccnc1)C1(C(C)(F)F)CC1)Cc1ccc2c(c1)CN=C2.CN(C)[C@H](CNC(=O)C[C@H](c1ccncc1)C1(C(C)(F)F)CC1)Cc1cc2cn[nH]c2cc1Cl.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2cc3cn[nH]c3cc2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2cc3cn[nH]c3cc2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1
InChIInChI=1S/2C26H32F2N4O.2C25H31ClF2N6O.2C25H30ClF2N5O/c2*1-25(27,28)26(8-9-26)23(20-5-4-10-29-15-20)13-24(33)31-17-22(32(2)3)12-18-6-7-19-14-30-16-21(19)11-18;2*1-15-29-11-18(12-30-15)20(25(5-6-25)24(2,27)28)9-23(35)31-14-19(34(3)4)8-16-7-17-13-32-33-22(17)10-21(16)26;2*1-24(27,28)25(6-7-25)20(16-4-8-29-9-5-16)12-23(34)30-15-19(33(2)3)11-17-10-18-14-31-32-22(18)13-21(17)26/h2*4-7,10-11,14-15,22-23H,8-9,12-13,16-17H2,1-3H3,(H,31,33);2*7,10-13,19-20H,5-6,8-9,14H2,1-4H3,(H,31,35)(H,32,33);2*4-5,8-10,13-14,19-20H,6-7,11-12,15H2,1-3H3,(H,30,34)(H,31,32)/t22-,23+;22-,23-;19-,20+;19-,20-;19-,20+;19-,20-/m000000/s1
InChIKeyIVUZTKYBIHVXHA-ONJLIWIESA-N
XLogP27.07
TPSA436.60 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds60
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002899.15
LogP ≤ 527.07
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Analyze (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide with MolForge

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Related Compounds

1-[4-[6-chloro-2-[[2-[4-[6-chloro-7-(5,6-dimethyl-1H-indazol-7-yl)-8-fluoroquinazolin-4-yl]piperazine-1-carbonyl]prop-2-enyl-methylamino]methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-[[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-3-(dimethylamino)-2-methylidenebutan-1-one
CID 132214973
N-[1-[5-chloro-2-[5-[(1R)-1-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)pyridin-3-yl]pyridin-4-yl]piperidin-4-yl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137387455
1-[1-ethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxamide;1-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea;1-[1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxamide;1-[4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxamide
CID 157309265
(7-chloro-2H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5,6-difluoro-1H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(7-fluoro-2H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-fluoro-1-propan-2-ylindazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-indazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-methyl-1-propan-2-ylindazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;2H-pyrazolo[3,4-b]pyridin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-pyrazolo[4,3-c]pyridin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 157805183
4-chloro-5-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-1,2-dihydroindazol-3-one;6-chloro-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-1,2-dihydroindazol-3-one;5-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]quinolin-2-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one;5-[8-(1H-1,2,4-triazol-5-ylamino)-1,7-naphthyridin-6-yl]-6-(trifluoromethyl)-1,2-dihydroindazol-3-one
CID 158202177
1-(4-amino-3-fluorophenyl)-2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(1H-indazol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]ethanone;bis(2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-methylphenyl)ethanone);N-[(1S,3R)-3-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide;2-[(1S,3R)-3-[[5-(1,1-difluoroethyl)-4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]methyl]-1-methylcyclohexyl]-1-(4-ethyl-3-fluorophenyl)ethanone
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CID 158469080
5-[2-[(1S)-1-[[2-(6-chloro-5-fluoroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(cyclohexen-1-yl)-2-oxobenzimidazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-pyridin-2-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[4-(trifluoromethyl)pyrazol-1-yl]butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
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(1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-(dimethylamino)cyclopropyl]methanone;2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
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CID 159704915

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide?
The IUPAC name of (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide (CID 167594355) is (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide.
What is the SMILES notation for (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide?
The canonical SMILES for (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide is CN(C)[C@H](CNC(=O)C[C@@H](c1cccnc1)C1(C(C)(F)F)CC1)Cc1ccc2c(c1)CN=C2.CN(C)[C@H](CNC(=O)C[C@@H](c1ccncc1)C1(C(C)(F)F)CC1)Cc1cc2cn[nH]c2cc1Cl.CN(C)[C@H](CNC(=O)C[C@H](c1cccnc1)C1(C(C)(F)F)CC1)Cc1ccc2c(c1)CN=C2.CN(C)[C@H](CNC(=O)C[C@H](c1ccncc1)C1(C(C)(F)F)CC1)Cc1cc2cn[nH]c2cc1Cl.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2cc3cn[nH]c3cc2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2cc3cn[nH]c3cc2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1.
What is the InChIKey of (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide?
The InChIKey is IVUZTKYBIHVXHA-ONJLIWIESA-N. The full InChI is InChI=1S/2C26H32F2N4O.2C25H31ClF2N6O.2C25H30ClF2N5O/c2*1-25(27,28)26(8-9-26)23(20-5-4-10-29-15-20)13-24(33)31-17-22(32(2)3)12-18-6-7-19-14-30-16-21(19)11-18;2*1-15-29-11-18(12-30-15)20(25(5-6-25)24(2,27)28)9-23(35)31-14-19(34(3)4)8-16-7-17-13-32-33-22(17)10-21(16)26;2*1-24(27,28)25(6-7-25)20(16-4-8-29-9-5-16)12-23(34)30-15-19(33(2)3)11-17-10-18-14-31-32-22(18)13-21(17)26/h2*4-7,10-11,14-15,22-23H,8-9,12-13,16-17H2,1-3H3,(H,31,33);2*7,10-13,19-20H,5-6,8-9,14H2,1-4H3,(H,31,35)(H,32,33);2*4-5,8-10,13-14,19-20H,6-7,11-12,15H2,1-3H3,(H,30,34)(H,31,32)/t22-,23+;22-,23-;19-,20+;19-,20-;19-,20+;19-,20-/m000000/s1.
What are the key properties of (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide?
(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide has a molecular weight of 2899.15 g/mol, XLogP of 27.07, 60 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3H-isoindol-5-yl)propyl]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 167594355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).