(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide

C71H92F4N10O9 — CID 161469572

IUPAC(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2ccc(OC)nc2)C2CCCCC2)cc1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)cc1
InChIInChI=1S/C36H45F2N5O4.C35H47F2N5O5/c1-4-32(45)41-33(35(47)43-19-17-42(3)18-20-43)24(2)26-13-15-29(16-14-26)40-34(46)30(27-10-6-5-7-11-27)22-31(44)36(37,38)28-12-8-9-25(21-28)23-39;1-5-30(44)40-32(34(46)42-19-17-41(3)18-20-42)23(2)24-11-14-27(15-12-24)39-33(45)28(25-9-7-6-8-10-25)21-29(43)35(36,37)26-13-16-31(47-4)38-22-26/h8-9,12-16,21,24,27,30,33H,4-7,10-11,17-20,22H2,1-3H3,(H,40,46)(H,41,45);11-16,22-23,25,28,32H,5-10,17-21H2,1-4H3,(H,39,45)(H,40,44)/t24-,30-,33+;23-,28-,32+/m00/s1
InChIKeyWCWWFCPPJTWQSO-NBPZOMKHSA-N
MW1305.57 g/mol
LogP9.97
Rot. Bonds25

About (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide

(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide (PubChem CID 161469572) has the molecular formula C71H92F4N10O9 and a molecular weight of 1305.57 g/mol. Its IUPAC name is (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide.

Molecular Properties

Compound Name(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide
PubChem CID161469572
Molecular FormulaC71H92F4N10O9
Molecular Weight1305.57 g/mol
Exact Mass1304.70
IUPAC Name(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2ccc(OC)nc2)C2CCCCC2)cc1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)cc1
InChIInChI=1S/C36H45F2N5O4.C35H47F2N5O5/c1-4-32(45)41-33(35(47)43-19-17-42(3)18-20-43)24(2)26-13-15-29(16-14-26)40-34(46)30(27-10-6-5-7-11-27)22-31(44)36(37,38)28-12-8-9-25(21-28)23-39;1-5-30(44)40-32(34(46)42-19-17-41(3)18-20-42)23(2)24-11-14-27(15-12-24)39-33(45)28(25-9-7-6-8-10-25)21-29(43)35(36,37)26-13-16-31(47-4)38-22-26/h8-9,12-16,21,24,27,30,33H,4-7,10-11,17-20,22H2,1-3H3,(H,40,46)(H,41,45);11-16,22-23,25,28,32H,5-10,17-21H2,1-4H3,(H,39,45)(H,40,44)/t24-,30-,33+;23-,28-,32+/m00/s1
InChIKeyWCWWFCPPJTWQSO-NBPZOMKHSA-N
XLogP9.97
TPSA243.55 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001305.57
LogP ≤ 59.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide with MolForge

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Related Compounds

(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide
CID 161254587
(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]phenyl]-4-oxopentanamide
CID 160637552
(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide
CID 162053938
N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-(4,4-difluorocyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(5-cyano-3-pyridinyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 167675187
[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate
CID 154618451
N-[(2R,3S)-3-[4-[[(2S)-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide
CID 161426917
N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]propanamide
CID 154618282
N-[(2R,3S)-3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155036095
N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetamide
CID 155036078
N-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 155024684
(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide
CID 161292025
N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 154618258

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide?
The IUPAC name of (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide (CID 161469572) is (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide.
What is the SMILES notation for (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide?
The canonical SMILES for (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2ccc(OC)nc2)C2CCCCC2)cc1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)cc1.
What is the InChIKey of (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide?
The InChIKey is WCWWFCPPJTWQSO-NBPZOMKHSA-N. The full InChI is InChI=1S/C36H45F2N5O4.C35H47F2N5O5/c1-4-32(45)41-33(35(47)43-19-17-42(3)18-20-43)24(2)26-13-15-29(16-14-26)40-34(46)30(27-10-6-5-7-11-27)22-31(44)36(37,38)28-12-8-9-25(21-28)23-39;1-5-30(44)40-32(34(46)42-19-17-41(3)18-20-42)23(2)24-11-14-27(15-12-24)39-33(45)28(25-9-7-6-8-10-25)21-29(43)35(36,37)26-13-16-31(47-4)38-22-26/h8-9,12-16,21,24,27,30,33H,4-7,10-11,17-20,22H2,1-3H3,(H,40,46)(H,41,45);11-16,22-23,25,28,32H,5-10,17-21H2,1-4H3,(H,39,45)(H,40,44)/t24-,30-,33+;23-,28-,32+/m00/s1.
What are the key properties of (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide?
(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide has a molecular weight of 1305.57 g/mol, XLogP of 9.97, 25 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide is sourced from PubChem (CID 161469572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).