(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propylpyrazol-3-yl)butanamide

C138H183F6N21O18 — CID 162062253

IUPAC(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propylpyrazol-3-yl)butanamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)C(CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2C(C)C)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2coc3cc(OC)ccc23)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)CC)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C36H45FN4O6.C35H42F3N5O4.C34H49FN6O4.C33H47FN6O4/c1-4-34(43)38-31(36(45)41-16-14-40(2)15-17-41)19-23-10-13-30(29(37)18-23)39-35(44)27(24-8-6-5-7-9-24)21-32(42)28-22-47-33-20-25(46-3)11-12-26(28)33;1-3-32(45)40-30(34(47)43-16-14-42(2)15-17-43)20-23-12-13-29(28(36)19-23)41-33(46)27(25-9-5-4-6-10-25)21-31(44)35(37,38)26-11-7-8-24(18-26)22-39;1-5-32(43)37-29(34(45)40-18-16-39(4)17-19-40)21-24-12-13-28(27(35)20-24)38-33(44)26(25-10-8-6-7-9-11-25)22-31(42)30-14-15-36-41(30)23(2)3;1-4-15-40-29(13-14-35-40)30(41)22-25(24-9-7-6-8-10-24)32(43)37-27-12-11-23(20-26(27)34)21-28(36-31(42)5-2)33(44)39-18-16-38(3)17-19-39/h10-13,18,20,22,24,27,31H,4-9,14-17,19,21H2,1-3H3,(H,38,43)(H,39,44);7-8,11-13,18-19,25,27,30H,3-6,9-10,14-17,20-21H2,1-2H3,(H,40,45)(H,41,46);12-15,20,23,25-26,29H,5-11,16-19,21-22H2,1-4H3,(H,37,43)(H,38,44);11-14,20,24-25,28H,4-10,15-19,21-22H2,1-3H3,(H,36,42)(H,37,43)/t27-,31+;27?,30-;26-,29+;25-,28+/m0100/s1
InChIKeyYZZNCJBDJWUOMH-DPZVDSDXSA-N
MW2538.10 g/mol
LogP18.66
Rot. Bonds49

About (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propylpyrazol-3-yl)butanamide

(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propylpyrazol-3-yl)butanamide (PubChem CID 162062253) has the molecular formula C138H183F6N21O18 and a molecular weight of 2538.10 g/mol. Its IUPAC name is (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propylpyrazol-3-yl)butanamide.

Molecular Properties

Compound Name(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propylpyrazol-3-yl)butanamide
PubChem CID162062253
Molecular FormulaC138H183F6N21O18
Molecular Weight2538.10 g/mol
Exact Mass2536.40
IUPAC Name(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propylpyrazol-3-yl)butanamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)C(CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2C(C)C)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2coc3cc(OC)ccc23)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)CC)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C36H45FN4O6.C35H42F3N5O4.C34H49FN6O4.C33H47FN6O4/c1-4-34(43)38-31(36(45)41-16-14-40(2)15-17-41)19-23-10-13-30(29(37)18-23)39-35(44)27(24-8-6-5-7-9-24)21-32(42)28-22-47-33-20-25(46-3)11-12-26(28)33;1-3-32(45)40-30(34(47)43-16-14-42(2)15-17-43)20-23-12-13-29(28(36)19-23)41-33(46)27(25-9-5-4-6-10-25)21-31(44)35(37,38)26-11-7-8-24(18-26)22-39;1-5-32(43)37-29(34(45)40-18-16-39(4)17-19-40)21-24-12-13-28(27(35)20-24)38-33(44)26(25-10-8-6-7-9-11-25)22-31(42)30-14-15-36-41(30)23(2)3;1-4-15-40-29(13-14-35-40)30(41)22-25(24-9-7-6-8-10-24)32(43)37-27-12-11-23(20-26(27)34)21-28(36-31(42)5-2)33(44)39-18-16-38(3)17-19-39/h10-13,18,20,22,24,27,31H,4-9,14-17,19,21H2,1-3H3,(H,38,43)(H,39,44);7-8,11-13,18-19,25,27,30H,3-6,9-10,14-17,20-21H2,1-2H3,(H,40,45)(H,41,46);12-15,20,23,25-26,29H,5-11,16-19,21-22H2,1-4H3,(H,37,43)(H,38,44);11-14,20,24-25,28H,4-10,15-19,21-22H2,1-3H3,(H,36,42)(H,37,43)/t27-,31+;27?,30-;26-,29+;25-,28+/m0100/s1
InChIKeyYZZNCJBDJWUOMH-DPZVDSDXSA-N
XLogP18.66
TPSA477.08 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds49
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002538.10
LogP ≤ 518.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Analyze (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propylpyrazol-3-yl)butanamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-cyclohexyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-1-ethylpyrrole-2-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-6-methoxy-1-benzofuran-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 167610129
(2S)-2-cyclohexyl-4-(1-ethylpyrrol-2-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide
CID 160533970
N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-1-benzothiophene-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-6-methoxy-1-benzofuran-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 167588376

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propylpyrazol-3-yl)butanamide?
The IUPAC name of (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propylpyrazol-3-yl)butanamide (CID 162062253) is (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propylpyrazol-3-yl)butanamide.
What is the SMILES notation for (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propylpyrazol-3-yl)butanamide?
The canonical SMILES for (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propylpyrazol-3-yl)butanamide is CCC(=O)N[C@H](Cc1ccc(NC(=O)C(CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2C(C)C)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2coc3cc(OC)ccc23)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)CC)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.
What is the InChIKey of (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propylpyrazol-3-yl)butanamide?
The InChIKey is YZZNCJBDJWUOMH-DPZVDSDXSA-N. The full InChI is InChI=1S/C36H45FN4O6.C35H42F3N5O4.C34H49FN6O4.C33H47FN6O4/c1-4-34(43)38-31(36(45)41-16-14-40(2)15-17-41)19-23-10-13-30(29(37)18-23)39-35(44)27(24-8-6-5-7-9-24)21-32(42)28-22-47-33-20-25(46-3)11-12-26(28)33;1-3-32(45)40-30(34(47)43-16-14-42(2)15-17-43)20-23-12-13-29(28(36)19-23)41-33(46)27(25-9-5-4-6-10-25)21-31(44)35(37,38)26-11-7-8-24(18-26)22-39;1-5-32(43)37-29(34(45)40-18-16-39(4)17-19-40)21-24-12-13-28(27(35)20-24)38-33(44)26(25-10-8-6-7-9-11-25)22-31(42)30-14-15-36-41(30)23(2)3;1-4-15-40-29(13-14-35-40)30(41)22-25(24-9-7-6-8-10-24)32(43)37-27-12-11-23(20-26(27)34)21-28(36-31(42)5-2)33(44)39-18-16-38(3)17-19-39/h10-13,18,20,22,24,27,31H,4-9,14-17,19,21H2,1-3H3,(H,38,43)(H,39,44);7-8,11-13,18-19,25,27,30H,3-6,9-10,14-17,20-21H2,1-2H3,(H,40,45)(H,41,46);12-15,20,23,25-26,29H,5-11,16-19,21-22H2,1-4H3,(H,37,43)(H,38,44);11-14,20,24-25,28H,4-10,15-19,21-22H2,1-3H3,(H,36,42)(H,37,43)/t27-,31+;27?,30-;26-,29+;25-,28+/m0100/s1.
What are the key properties of (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propylpyrazol-3-yl)butanamide?
(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propylpyrazol-3-yl)butanamide has a molecular weight of 2538.10 g/mol, XLogP of 18.66, 49 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propylpyrazol-3-yl)butanamide is sourced from PubChem (CID 162062253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).