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

C128H156Cl6F13N23O10 — CID 167677367

IUPAC3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;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-[[(3S)-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.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(c1ncc(Cl)cn1)C1(C(C)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1Cl.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1
InChIInChI=1S/2C27H33ClF2N4O2.2C25H31ClF3N5O2.C24H28Cl2F3N5O2/c2*1-26(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*1-14-31-11-16(12-32-14)19(25(7-8-25)24(2,28)29)10-20(35)33-13-17(34(3)4)9-15-5-6-18(23(30)36)22(27)21(15)26;1-23(28,29)24(6-7-24)17(22-32-10-14(25)11-33-22)9-18(35)31-12-15(34(2)3)8-13-4-5-16(21(30)36)20(27)19(13)26/h2*4-7,10,14,16,21-22H,2-3,8-9,11-13,15,17H2,1H3,(H2,31,36)(H,33,35);2*5-6,11-12,17,19H,7-10,13H2,1-4H3,(H2,30,36)(H,33,35);4-5,10-11,15,17H,6-9,12H2,1-3H3,(H2,30,36)(H,31,35)/t21-,22+;21-,22-;17-,19+;17-,19-;15-,17?/m00000/s1
InChIKeyVAASMRQUTOMGBU-TWXFSRDQSA-N
MW2636.50 g/mol
LogP21.10
Rot. Bonds55

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

3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;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-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide (PubChem CID 167677367) has the molecular formula C128H156Cl6F13N23O10 and a molecular weight of 2636.50 g/mol. Its IUPAC name is 3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;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-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;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-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide
PubChem CID167677367
Molecular FormulaC128H156Cl6F13N23O10
Molecular Weight2636.50 g/mol
Exact Mass2632.03
IUPAC Name3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;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-[[(3S)-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.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(c1ncc(Cl)cn1)C1(C(C)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1Cl.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1
InChIInChI=1S/2C27H33ClF2N4O2.2C25H31ClF3N5O2.C24H28Cl2F3N5O2/c2*1-26(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*1-14-31-11-16(12-32-14)19(25(7-8-25)24(2,28)29)10-20(35)33-13-17(34(3)4)9-15-5-6-18(23(30)36)22(27)21(15)26;1-23(28,29)24(6-7-24)17(22-32-10-14(25)11-33-22)9-18(35)31-12-15(34(2)3)8-13-4-5-16(21(30)36)20(27)19(13)26/h2*4-7,10,14,16,21-22H,2-3,8-9,11-13,15,17H2,1H3,(H2,31,36)(H,33,35);2*5-6,11-12,17,19H,7-10,13H2,1-4H3,(H2,30,36)(H,33,35);4-5,10-11,15,17H,6-9,12H2,1-3H3,(H2,30,36)(H,31,35)/t21-,22+;21-,22-;17-,19+;17-,19-;15-,17?/m00000/s1
InChIKeyVAASMRQUTOMGBU-TWXFSRDQSA-N
XLogP21.10
TPSA480.27 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds55
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002636.50
LogP ≤ 521.10
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

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

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Related Compounds

[3-(4-Chlorophenyl)-4-[[(5-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 87434303
[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-[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
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
N-[1-[1-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;(3R)-1-[1-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpyrrolidine-3-carboxamide;N-[1-[1-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide;N-[1-[1-[6-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;(3R)-1-[1-[6-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpyrrolidine-3-carboxamide
CID 157809697
[(2S,3R)-3-[(5-chloro-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone;(2-fluoro-6-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 157858548
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]-5-[1-(3-fluorophenyl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-[4-(trifluoromethyl)phenyl]ethenylamino]benzamide
CID 157883370
2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 157952108
8-chloro-3-[(1S)-1-[[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;bis(8-chloro-3-[(1S)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(2-ethyl-5-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one;methane
CID 158187992
6-[2-Chloro-4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(2-fluoro-3-pyridinyl)phenyl]-2-[4-[2-(dimethylamino)ethyl]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-8-ethyl-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(2-methylphenyl)phenyl]-8-ethyl-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-pyridin-3-ylphenyl)-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 158561033
1-chloro-4-(4-methylpentyl)benzene;N-(4-chlorophenyl)-3-methylbutanamide;N-cyclohexyl-3-methylbutanamide;N-cyclopentyl-3-methylbutanamide;1-(3,5-dimethylpiperazin-1-yl)-3-methylbutan-1-one;N-ethyl-N,3-dimethylbutanamide;N-(4-fluorophenyl)-3-methylbutanamide;4-(3-methylbutanoyl)piperazin-2-one;1-methyl-4-(3-methylbutyl)benzene;2-methyl-5-(3-methylbutyl)pyrimidine;2-methyl-5-(4-methylpentyl)pyridine;bis(4-methyl-1-(6-methyl-3-pyridinyl)pentan-3-one);5-(4-methylpentyl)-2-(trifluoromethyl)pyridine;3-methyl-1-phenylbutan-1-one;3-methyl-1-piperidin-1-ylbutan-1-one;3-methyl-N-propan-2-ylbutanamide;3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one;N,N,3-trimethylbutanamide
CID 158739781

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;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-[[(3S)-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-[[3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;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-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide (CID 167677367) is 3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;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-[[(3S)-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-[[3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;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-[[(3S)-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-[[3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;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-[[(3S)-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.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(c1ncc(Cl)cn1)C1(C(C)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1Cl.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1.
What is the InChIKey of 3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;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-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide?
The InChIKey is VAASMRQUTOMGBU-TWXFSRDQSA-N. The full InChI is InChI=1S/2C27H33ClF2N4O2.2C25H31ClF3N5O2.C24H28Cl2F3N5O2/c2*1-26(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*1-14-31-11-16(12-32-14)19(25(7-8-25)24(2,28)29)10-20(35)33-13-17(34(3)4)9-15-5-6-18(23(30)36)22(27)21(15)26;1-23(28,29)24(6-7-24)17(22-32-10-14(25)11-33-22)9-18(35)31-12-15(34(2)3)8-13-4-5-16(21(30)36)20(27)19(13)26/h2*4-7,10,14,16,21-22H,2-3,8-9,11-13,15,17H2,1H3,(H2,31,36)(H,33,35);2*5-6,11-12,17,19H,7-10,13H2,1-4H3,(H2,30,36)(H,33,35);4-5,10-11,15,17H,6-9,12H2,1-3H3,(H2,30,36)(H,31,35)/t21-,22+;21-,22-;17-,19+;17-,19-;15-,17?/m00000/s1.
What are the key properties of 3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;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-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide?
3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;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-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide has a molecular weight of 2636.50 g/mol, XLogP of 21.10, 55 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;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-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide is sourced from PubChem (CID 167677367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).