3-chloro-4-[(2S)-3-[[(3R)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide

C148H188Cl6F8N28O12 — CID 167547664

IUPAC3-chloro-4-[(2S)-3-[[(3R)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide
SMILESCC(F)(F)C1([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)cc2Cl)N2CCCC2)c2cccnc2)CC1.CN(C)[C@H](CNC(=O)CC(c1ccncc1)C1(C(C)(F)F)CC1)Cc1ccc(C(N)=O)cc1Cl.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)cc2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)cc2Cl)N(C)C)C2CC2)cn1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)cc2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)cc2Cl)N(C)C)C2CC2)cn1
InChIInChI=1S/C27H33ClF2N4O2.2C25H32ClF2N5O2.C25H31ClF2N4O2.2C23H30ClN5O2/c1-26(29,30)27(8-9-27)22(20-5-4-10-32-16-20)15-24(35)33-17-21(34-11-2-3-12-34)13-18-6-7-19(25(31)36)14-23(18)28;2*1-15-30-12-18(13-31-15)20(25(7-8-25)24(2,27)28)11-22(34)32-14-19(33(3)4)9-16-5-6-17(23(29)35)10-21(16)26;1-24(27,28)25(8-9-25)20(16-6-10-30-11-7-16)14-22(33)31-15-19(32(2)3)12-17-4-5-18(23(29)34)13-21(17)26;2*1-14-26-11-18(12-27-14)20(15-4-5-15)10-22(30)28-13-19(29(2)3)8-16-6-7-17(23(25)31)9-21(16)24/h4-7,10,14,16,21-22H,2-3,8-9,11-13,15,17H2,1H3,(H2,31,36)(H,33,35);2*5-6,10,12-13,19-20H,7-9,11,14H2,1-4H3,(H2,29,35)(H,32,34);4-7,10-11,13,19-20H,8-9,12,14-15H2,1-3H3,(H2,29,34)(H,31,33);2*6-7,9,11-12,15,19-20H,4-5,8,10,13H2,1-3H3,(H2,25,31)(H,28,30)/t21-,22+;19-,20+;19-,20-;19-,20?;19-,20+;19-,20-/m000000/s1
InChIKeyBZQWHSTWBJFEFT-GMRWWBLUSA-N
MW2916.02 g/mol
LogP21.49
Rot. Bonds64

About 3-chloro-4-[(2S)-3-[[(3R)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide

3-chloro-4-[(2S)-3-[[(3R)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide (PubChem CID 167547664) has the molecular formula C148H188Cl6F8N28O12 and a molecular weight of 2916.02 g/mol. Its IUPAC name is 3-chloro-4-[(2S)-3-[[(3R)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[(2S)-3-[[(3R)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide
PubChem CID167547664
Molecular FormulaC148H188Cl6F8N28O12
Molecular Weight2916.02 g/mol
Exact Mass2911.30
IUPAC Name3-chloro-4-[(2S)-3-[[(3R)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide
SMILESCC(F)(F)C1([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)cc2Cl)N2CCCC2)c2cccnc2)CC1.CN(C)[C@H](CNC(=O)CC(c1ccncc1)C1(C(C)(F)F)CC1)Cc1ccc(C(N)=O)cc1Cl.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)cc2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)cc2Cl)N(C)C)C2CC2)cn1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)cc2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)cc2Cl)N(C)C)C2CC2)cn1
InChIInChI=1S/C27H33ClF2N4O2.2C25H32ClF2N5O2.C25H31ClF2N4O2.2C23H30ClN5O2/c1-26(29,30)27(8-9-27)22(20-5-4-10-32-16-20)15-24(35)33-17-21(34-11-2-3-12-34)13-18-6-7-19(25(31)36)14-23(18)28;2*1-15-30-12-18(13-31-15)20(25(7-8-25)24(2,27)28)11-22(34)32-14-19(33(3)4)9-16-5-6-17(23(29)35)10-21(16)26;1-24(27,28)25(8-9-25)20(16-6-10-30-11-7-16)14-22(33)31-15-19(32(2)3)12-17-4-5-18(23(29)34)13-21(17)26;2*1-14-26-11-18(12-27-14)20(15-4-5-15)10-22(30)28-13-19(29(2)3)8-16-6-7-17(23(25)31)9-21(16)24/h4-7,10,14,16,21-22H,2-3,8-9,11-13,15,17H2,1H3,(H2,31,36)(H,33,35);2*5-6,10,12-13,19-20H,7-9,11,14H2,1-4H3,(H2,29,35)(H,32,34);4-7,10-11,13,19-20H,8-9,12,14-15H2,1-3H3,(H2,29,34)(H,31,33);2*6-7,9,11-12,15,19-20H,4-5,8,10,13H2,1-3H3,(H2,25,31)(H,28,30)/t21-,22+;19-,20+;19-,20-;19-,20?;19-,20+;19-,20-/m000000/s1
InChIKeyBZQWHSTWBJFEFT-GMRWWBLUSA-N
XLogP21.49
TPSA581.48 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds64
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002916.02
LogP ≤ 521.49
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Analyze 3-chloro-4-[(2S)-3-[[(3R)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide 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
[4-[[4-(3-Chloro-4-methylphenyl)-5-[2-(cyclohexylamino)pyrimidin-4-yl]-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone
CID 68342390
[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
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
4-[[3-[2-chloro-5-fluoro-4-[2-methyl-6-oxo-9-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-7-yl]phenyl]-7-(2-fluorophenyl)-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-9-yl]amino]-N-(cyclopropylmethyl)pyridine-3-carboxamide
CID 146299173
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
N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(but-1-en-2-ylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(3-chlorophenyl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(1-cyclopropylethenylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-[4-(trifluoromethyl)phenyl]ethenylamino]benzamide
CID 157347775
N-[5-(2-chlorophenyl)-2-pyridinyl]pyridine-3-carboxamide;N-[5-(3-chlorophenyl)-2-pyridinyl]pyridine-3-carboxamide;N-[5-(4-chlorophenyl)-2-pyridinyl]pyridine-3-carboxamide;2-methyl-N-(5-phenyl-2-pyridinyl)pyrimidine-5-carboxamide;N-[5-[5-methyl-2-(trifluoromethyl)phenyl]-2-pyridinyl]pyridine-3-carboxamide;N-(5-phenyl-2-pyridinyl)pyridine-3-carboxamide
CID 157413403
N-[(2S)-1-aminopropan-2-yl]-N-ethyl-3-fluoro-2-pyrimidin-2-ylbenzamide;carbanide;2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-yl]benzamide;methane
CID 157617215
2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]isoquinolin-1-one
CID 157700275

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2S)-3-[[(3R)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide?
The IUPAC name of 3-chloro-4-[(2S)-3-[[(3R)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide (CID 167547664) is 3-chloro-4-[(2S)-3-[[(3R)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide.
What is the SMILES notation for 3-chloro-4-[(2S)-3-[[(3R)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide?
The canonical SMILES for 3-chloro-4-[(2S)-3-[[(3R)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide is CC(F)(F)C1([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)cc2Cl)N2CCCC2)c2cccnc2)CC1.CN(C)[C@H](CNC(=O)CC(c1ccncc1)C1(C(C)(F)F)CC1)Cc1ccc(C(N)=O)cc1Cl.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)cc2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)cc2Cl)N(C)C)C2CC2)cn1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)cc2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)cc2Cl)N(C)C)C2CC2)cn1.
What is the InChIKey of 3-chloro-4-[(2S)-3-[[(3R)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide?
The InChIKey is BZQWHSTWBJFEFT-GMRWWBLUSA-N. The full InChI is InChI=1S/C27H33ClF2N4O2.2C25H32ClF2N5O2.C25H31ClF2N4O2.2C23H30ClN5O2/c1-26(29,30)27(8-9-27)22(20-5-4-10-32-16-20)15-24(35)33-17-21(34-11-2-3-12-34)13-18-6-7-19(25(31)36)14-23(18)28;2*1-15-30-12-18(13-31-15)20(25(7-8-25)24(2,27)28)11-22(34)32-14-19(33(3)4)9-16-5-6-17(23(29)35)10-21(16)26;1-24(27,28)25(8-9-25)20(16-6-10-30-11-7-16)14-22(33)31-15-19(32(2)3)12-17-4-5-18(23(29)34)13-21(17)26;2*1-14-26-11-18(12-27-14)20(15-4-5-15)10-22(30)28-13-19(29(2)3)8-16-6-7-17(23(25)31)9-21(16)24/h4-7,10,14,16,21-22H,2-3,8-9,11-13,15,17H2,1H3,(H2,31,36)(H,33,35);2*5-6,10,12-13,19-20H,7-9,11,14H2,1-4H3,(H2,29,35)(H,32,34);4-7,10-11,13,19-20H,8-9,12,14-15H2,1-3H3,(H2,29,34)(H,31,33);2*6-7,9,11-12,15,19-20H,4-5,8,10,13H2,1-3H3,(H2,25,31)(H,28,30)/t21-,22+;19-,20+;19-,20-;19-,20?;19-,20+;19-,20-/m000000/s1.
What are the key properties of 3-chloro-4-[(2S)-3-[[(3R)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide?
3-chloro-4-[(2S)-3-[[(3R)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide has a molecular weight of 2916.02 g/mol, XLogP of 21.49, 64 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2S)-3-[[(3R)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide is sourced from PubChem (CID 167547664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).