(3S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-3-phenylbutanamide;2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;2-ethyl-N-[(3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C140H175F6N27O16 — CID 167646345

IUPAC(3S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-3-phenylbutanamide;2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;2-ethyl-N-[(3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)C(F)(F)c2cccc(C#N)c2)[C@@H](C)c2ccccc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2ccnn2C(C)C)[C@@H](C)c2ccccc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2ccnn2CC)[C@@H](C)c2ccccc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2ccnn2CC)[C@H](C)c2ccccc2)c(F)c1
InChIInChI=1S/C37H41F3N6O4.C35H46FN7O4.2C34H44FN7O4/c1-5-31(47)43-33(35(49)46-18-16-45(4)17-19-46)24(3)27-14-15-30(29(38)21-27)42-34(48)32(23(2)26-11-7-6-8-12-26)44-36(50)37(39,40)28-13-9-10-25(20-28)22-41;1-7-30(44)39-32(35(47)42-19-17-41(6)18-20-42)24(5)26-13-14-28(27(36)21-26)38-34(46)31(23(4)25-11-9-8-10-12-25)40-33(45)29-15-16-37-43(29)22(2)3;2*1-6-29(43)38-31(34(46)41-19-17-40(5)18-20-41)23(4)25-13-14-27(26(35)21-25)37-33(45)30(22(3)24-11-9-8-10-12-24)39-32(44)28-15-16-36-42(28)7-2/h6-15,20-21,23-24,32-33H,5,16-19H2,1-4H3,(H,42,48)(H,43,47)(H,44,50);8-16,21-24,31-32H,7,17-20H2,1-6H3,(H,38,46)(H,39,44)(H,40,45);2*8-16,21-23,30-31H,6-7,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44)/t23-,24-,32?,33+;23-,24-,31?,32+;22-,23+,30?,31-;22-,23-,30?,31+/m0010/s1
InChIKeyPXQDDBSTOVQFOX-UARJVKEGSA-N
MW2606.10 g/mol
LogP15.12
Rot. Bonds48

About (3S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-3-phenylbutanamide;2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;2-ethyl-N-[(3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

(3S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-3-phenylbutanamide;2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;2-ethyl-N-[(3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 167646345) has the molecular formula C140H175F6N27O16 and a molecular weight of 2606.10 g/mol. Its IUPAC name is (3S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-3-phenylbutanamide;2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;2-ethyl-N-[(3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-3-phenylbutanamide;2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;2-ethyl-N-[(3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID167646345
Molecular FormulaC140H175F6N27O16
Molecular Weight2606.10 g/mol
Exact Mass2604.36
IUPAC Name(3S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-3-phenylbutanamide;2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;2-ethyl-N-[(3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)C(F)(F)c2cccc(C#N)c2)[C@@H](C)c2ccccc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2ccnn2C(C)C)[C@@H](C)c2ccccc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2ccnn2CC)[C@@H](C)c2ccccc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2ccnn2CC)[C@H](C)c2ccccc2)c(F)c1
InChIInChI=1S/C37H41F3N6O4.C35H46FN7O4.2C34H44FN7O4/c1-5-31(47)43-33(35(49)46-18-16-45(4)17-19-46)24(3)27-14-15-30(29(38)21-27)42-34(48)32(23(2)26-11-7-6-8-12-26)44-36(50)37(39,40)28-13-9-10-25(20-28)22-41;1-7-30(44)39-32(35(47)42-19-17-41(6)18-20-42)24(5)26-13-14-28(27(36)21-26)38-34(46)31(23(4)25-11-9-8-10-12-25)40-33(45)29-15-16-37-43(29)22(2)3;2*1-6-29(43)38-31(34(46)41-19-17-40(5)18-20-41)23(4)25-13-14-27(26(35)21-25)37-33(45)30(22(3)24-11-9-8-10-12-24)39-32(44)28-15-16-36-42(28)7-2/h6-15,20-21,23-24,32-33H,5,16-19H2,1-4H3,(H,42,48)(H,43,47)(H,44,50);8-16,21-24,31-32H,7,17-20H2,1-6H3,(H,38,46)(H,39,44)(H,40,45);2*8-16,21-23,30-31H,6-7,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44)/t23-,24-,32?,33+;23-,24-,31?,32+;22-,23+,30?,31-;22-,23-,30?,31+/m0010/s1
InChIKeyPXQDDBSTOVQFOX-UARJVKEGSA-N
XLogP15.12
TPSA520.65 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds48
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002606.10
LogP ≤ 515.12
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Analyze (3S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-3-phenylbutanamide;2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;2-ethyl-N-[(3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[6-[2-[4-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-3-pyridinyl]-4,5-dihydrotriazol-4-yl]-5-methylpyrazol-1-yl]ethyl]-5-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 90994309
1-[2-[2-[(1-ethyl-7-fluoro-5-methyl-2-oxo-3H-indol-3-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
CID 118334447
N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 154618246
N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
CID 154618421
N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 154618486
N-[(2R)-2-cyclohexyl-1-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 154677364
2-cyclobutyl-N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide
CID 154677369
N-[(2R,3S)-3-[4-[[(2R)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylpropanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
CID 154677550
2-cyclopropyl-N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide
CID 154677624
N-[1-cyclohexyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 155024588
N-[2-[4-[4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 155024675
N-[3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
CID 155024683

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-3-phenylbutanamide;2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;2-ethyl-N-[(3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of (3S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-3-phenylbutanamide;2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;2-ethyl-N-[(3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 167646345) is (3S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-3-phenylbutanamide;2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;2-ethyl-N-[(3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for (3S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-3-phenylbutanamide;2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;2-ethyl-N-[(3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for (3S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-3-phenylbutanamide;2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;2-ethyl-N-[(3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)C(F)(F)c2cccc(C#N)c2)[C@@H](C)c2ccccc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2ccnn2C(C)C)[C@@H](C)c2ccccc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2ccnn2CC)[C@@H](C)c2ccccc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2ccnn2CC)[C@H](C)c2ccccc2)c(F)c1.
What is the InChIKey of (3S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-3-phenylbutanamide;2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;2-ethyl-N-[(3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is PXQDDBSTOVQFOX-UARJVKEGSA-N. The full InChI is InChI=1S/C37H41F3N6O4.C35H46FN7O4.2C34H44FN7O4/c1-5-31(47)43-33(35(49)46-18-16-45(4)17-19-46)24(3)27-14-15-30(29(38)21-27)42-34(48)32(23(2)26-11-7-6-8-12-26)44-36(50)37(39,40)28-13-9-10-25(20-28)22-41;1-7-30(44)39-32(35(47)42-19-17-41(6)18-20-42)24(5)26-13-14-28(27(36)21-26)38-34(46)31(23(4)25-11-9-8-10-12-25)40-33(45)29-15-16-37-43(29)22(2)3;2*1-6-29(43)38-31(34(46)41-19-17-40(5)18-20-41)23(4)25-13-14-27(26(35)21-25)37-33(45)30(22(3)24-11-9-8-10-12-24)39-32(44)28-15-16-36-42(28)7-2/h6-15,20-21,23-24,32-33H,5,16-19H2,1-4H3,(H,42,48)(H,43,47)(H,44,50);8-16,21-24,31-32H,7,17-20H2,1-6H3,(H,38,46)(H,39,44)(H,40,45);2*8-16,21-23,30-31H,6-7,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44)/t23-,24-,32?,33+;23-,24-,31?,32+;22-,23+,30?,31-;22-,23-,30?,31+/m0010/s1.
What are the key properties of (3S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-3-phenylbutanamide;2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;2-ethyl-N-[(3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
(3S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-3-phenylbutanamide;2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;2-ethyl-N-[(3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 2606.10 g/mol, XLogP of 15.12, 48 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-3-phenylbutanamide;2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;2-ethyl-N-[(3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide;N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 167646345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).