N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanamide

C135H166Cl6F14N16O10 — CID 167618666

IUPACN-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanamide
SMILESCCC(=O)c1ccc(C[C@@H](CNC(=O)CC(c2ncc(Cl)cn2)C2(C(C)(F)F)CC2)N(C)C)c(Cl)c1F.CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccc(C)nc2)C2(C(C)(F)F)CC2)N(C)C)c(Cl)c1.CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccncc2)C2(C(C)(F)F)CC2)N(C)C)c(Cl)c1F.CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@H](c2cccnc2)C2(C(C)(F)F)CC2)N(C)C)c(Cl)c1F.CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@H](c2ccncc2)C2(C(C)(F)F)CC2)N(C)C)c(Cl)c1F
InChIInChI=1S/C28H36ClF2N3O2.3C27H33ClF3N3O2.C26H31Cl2F3N4O2/c1-6-25(35)20-10-9-19(24(29)14-20)13-22(34(4)5)17-33-26(36)15-23(21-8-7-18(2)32-16-21)28(11-12-28)27(3,30)31;2*1-5-22(35)20-7-6-18(24(28)25(20)29)14-19(34(3)4)16-33-23(36)15-21(17-8-12-32-13-9-17)27(10-11-27)26(2,30)31;1-5-22(35)20-9-8-17(24(28)25(20)29)13-19(34(3)4)16-33-23(36)14-21(18-7-6-12-32-15-18)27(10-11-27)26(2,30)31;1-5-20(36)18-7-6-15(22(28)23(18)29)10-17(35(3)4)14-32-21(37)11-19(24-33-12-16(27)13-34-24)26(8-9-26)25(2,30)31/h7-10,14,16,22-23H,6,11-13,15,17H2,1-5H3,(H,33,36);2*6-9,12-13,19,21H,5,10-11,14-16H2,1-4H3,(H,33,36);6-9,12,15,19,21H,5,10-11,13-14,16H2,1-4H3,(H,33,36);6-7,12-13,17,19H,5,8-11,14H2,1-4H3,(H,32,37)/t22-,23-;19-,21+;19-,21-;19-,21+;17-,19?/m00000/s1
InChIKeyMCVFZYMNRDTYOG-SCTUYXBOSA-N
MW2651.60 g/mol
LogP28.54
Rot. Bonds60

About N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanamide

N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanamide (PubChem CID 167618666) has the molecular formula C135H166Cl6F14N16O10 and a molecular weight of 2651.60 g/mol. Its IUPAC name is N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanamide.

Molecular Properties

Compound NameN-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanamide
PubChem CID167618666
Molecular FormulaC135H166Cl6F14N16O10
Molecular Weight2651.60 g/mol
Exact Mass2647.09
IUPAC NameN-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanamide
SMILESCCC(=O)c1ccc(C[C@@H](CNC(=O)CC(c2ncc(Cl)cn2)C2(C(C)(F)F)CC2)N(C)C)c(Cl)c1F.CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccc(C)nc2)C2(C(C)(F)F)CC2)N(C)C)c(Cl)c1.CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccncc2)C2(C(C)(F)F)CC2)N(C)C)c(Cl)c1F.CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@H](c2cccnc2)C2(C(C)(F)F)CC2)N(C)C)c(Cl)c1F.CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@H](c2ccncc2)C2(C(C)(F)F)CC2)N(C)C)c(Cl)c1F
InChIInChI=1S/C28H36ClF2N3O2.3C27H33ClF3N3O2.C26H31Cl2F3N4O2/c1-6-25(35)20-10-9-19(24(29)14-20)13-22(34(4)5)17-33-26(36)15-23(21-8-7-18(2)32-16-21)28(11-12-28)27(3,30)31;2*1-5-22(35)20-7-6-18(24(28)25(20)29)14-19(34(3)4)16-33-23(36)15-21(17-8-12-32-13-9-17)27(10-11-27)26(2,30)31;1-5-22(35)20-9-8-17(24(28)25(20)29)13-19(34(3)4)16-33-23(36)14-21(18-7-6-12-32-15-18)27(10-11-27)26(2,30)31;1-5-20(36)18-7-6-15(22(28)23(18)29)10-17(35(3)4)14-32-21(37)11-19(24-33-12-16(27)13-34-24)26(8-9-26)25(2,30)31/h7-10,14,16,22-23H,6,11-13,15,17H2,1-5H3,(H,33,36);2*6-9,12-13,19,21H,5,10-11,14-16H2,1-4H3,(H,33,36);6-9,12,15,19,21H,5,10-11,13-14,16H2,1-4H3,(H,33,36);6-7,12-13,17,19H,5,8-11,14H2,1-4H3,(H,32,37)/t22-,23-;19-,21+;19-,21-;19-,21+;17-,19?/m00000/s1
InChIKeyMCVFZYMNRDTYOG-SCTUYXBOSA-N
XLogP28.54
TPSA324.39 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds60
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002651.60
LogP ≤ 528.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanamide with MolForge

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Related Compounds

4-[2-(4-Benzylpiperazin-1-yl)pyrimidin-4-yl]benzamide;4-[2-[(3,5-dichlorophenyl)methylamino]pyrimidin-4-yl]benzamide;4-[2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]benzamide
CID 18469967
[(7S)-7-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone;(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone
CID 87180376
N-[amino-[4-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-2-yl]methyl]-3-[[3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methyl-N-(3-propan-2-ylphenyl)benzamide
CID 87220097
[3-[[2-[2-[2-[[(5-Chloropyridin-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]pyrimidin-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123893427
[4-[2-Amino-5-[2-[4-[4-[4-[2-amino-5-[2-[4-[4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-3-fluorophenyl]-6-ethylpyrimidin-5-yl]ethynyl]-6-methyl-3-pyridinyl]piperidine-1-carbonyl]-3-chlorophenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]piperidin-1-yl]-[4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone
CID 123896323
N-tert-butyl-2-(4-chlorophenyl)-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide;N-tert-butyl-2-(4-fluorophenyl)-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide;N-tert-butyl-2-(4-propan-2-ylpyrimidin-5-yl)-6-[4-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 129078651
2-[4-[6-[5-[3-Chloro-4-[8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]pyrimidin-1-ium-1-yl]piperidin-3-yl]anilino]-6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethylpyrido[2,3-d]pyrimidin-7-one
CID 145549340
8-[4-[6-[2-[3-chloro-4-[1,7-diethyl-8-(3-fluoro-4-piperazin-1-ylanilino)-2-oxo-6H-pyrido[2,3-b]azepin-3-yl]phenyl]pyrimidin-4-yl]piperidin-3-yl]anilino]-3-(2-chloro-4-pyrimidin-2-ylphenyl)-1,7-diethyl-6H-pyrido[2,3-b]azepin-2-one
CID 145549527
N-[1-(aminomethylideneamino)-1-(5-bromopyrimidin-2-yl)iminopropan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide;N-[1-(aminomethylideneamino)-1-[(5-chloro-2-pyridinyl)imino]propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide;N-[1-(aminomethylideneamino)-1-(5-fluoropyrimidin-2-yl)iminopropan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide;N-[1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-chloro-N-(2,2-difluoroethyl)-5-(trifluoromethyl)benzamide
CID 157050270
1-[5-(3-Chloro-4-fluoroanilino)-3-(3,3-dimethoxypropyl)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloro-4-fluoroanilino)-3-[4-(2-methylpiperidin-1-yl)butyl]benzo[c][2,6]naphthyridin-8-yl]ethanone;1-[5-(3-chloro-4-fluoroanilino)-3-(2-pyridin-2-ylethyl)pyrimido[4,5-c]quinolin-8-yl]ethanone;3-(cyclopropylamino)-5-[3-(1,1-difluoroethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxamide;2-cyclopropyl-1-[3-(cyclopropylamino)-5-[3-(1,1-difluoroethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]ethanone
CID 157064023
N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[4-chloro-3-(5-phenyl-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carboxamide;N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(3R)-3-methylpiperazin-1-yl]pyridine-3-carboxamide
CID 157120967
(4-Chloro-3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(4-fluoro-3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(2-methyl-4-pyridinyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(4-methyl-2-pyridinyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;bis(4-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine);2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine;[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;2-[2-(trifluoromethyl)phenyl]-1-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 157273685

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanamide?
The IUPAC name of N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanamide (CID 167618666) is N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanamide.
What is the SMILES notation for N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanamide?
The canonical SMILES for N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanamide is CCC(=O)c1ccc(C[C@@H](CNC(=O)CC(c2ncc(Cl)cn2)C2(C(C)(F)F)CC2)N(C)C)c(Cl)c1F.CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccc(C)nc2)C2(C(C)(F)F)CC2)N(C)C)c(Cl)c1.CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccncc2)C2(C(C)(F)F)CC2)N(C)C)c(Cl)c1F.CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@H](c2cccnc2)C2(C(C)(F)F)CC2)N(C)C)c(Cl)c1F.CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@H](c2ccncc2)C2(C(C)(F)F)CC2)N(C)C)c(Cl)c1F.
What is the InChIKey of N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanamide?
The InChIKey is MCVFZYMNRDTYOG-SCTUYXBOSA-N. The full InChI is InChI=1S/C28H36ClF2N3O2.3C27H33ClF3N3O2.C26H31Cl2F3N4O2/c1-6-25(35)20-10-9-19(24(29)14-20)13-22(34(4)5)17-33-26(36)15-23(21-8-7-18(2)32-16-21)28(11-12-28)27(3,30)31;2*1-5-22(35)20-7-6-18(24(28)25(20)29)14-19(34(3)4)16-33-23(36)15-21(17-8-12-32-13-9-17)27(10-11-27)26(2,30)31;1-5-22(35)20-9-8-17(24(28)25(20)29)13-19(34(3)4)16-33-23(36)14-21(18-7-6-12-32-15-18)27(10-11-27)26(2,30)31;1-5-20(36)18-7-6-15(22(28)23(18)29)10-17(35(3)4)14-32-21(37)11-19(24-33-12-16(27)13-34-24)26(8-9-26)25(2,30)31/h7-10,14,16,22-23H,6,11-13,15,17H2,1-5H3,(H,33,36);2*6-9,12-13,19,21H,5,10-11,14-16H2,1-4H3,(H,33,36);6-9,12,15,19,21H,5,10-11,13-14,16H2,1-4H3,(H,33,36);6-7,12-13,17,19H,5,8-11,14H2,1-4H3,(H,32,37)/t22-,23-;19-,21+;19-,21-;19-,21+;17-,19?/m00000/s1.
What are the key properties of N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanamide?
N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanamide has a molecular weight of 2651.60 g/mol, XLogP of 28.54, 60 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-3-(2-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanamide is sourced from PubChem (CID 167618666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).