(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

C41H47F3N6O4 — CID 160637552

About (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

(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 (PubChem CID 160637552) has the molecular formula C41H47F3N6O4 and a molecular weight of 744.86 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 160637552
• Molecular Formula: C41H47F3N6O4
• Molecular Weight: 744.86 g/mol
• Exact Mass: 744.36
• IUPAC Name: (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
• SMILES: CCC(=O)N[C@@H](C(=O)N1CCN(Cc2ccccn2)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1
• InChI: InChI=1S/C41H47F3N6O4/c1-3-37(52)48-38(40(54)50-20-18-49(19-21-50)26-32-14-7-8-17-46-32)27(2)30-15-16-35(34(42)23-30)47-39(53)33(29-11-5-4-6-12-29)24-36(51)41(43,44)31-13-9-10-28(22-31)25-45/h7-10,13-17,22-23,27,29,33,38H,3-6,11-12,18-21,24,26H2,1-2H3,(H,47,53)(H,48,52)/t27-,33?,38+/m0/s1
• InChIKey: YYKLRTATLSWYOL-CTHOFGGOSA-N
• XLogP: 6.32
• TPSA: 135.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.86
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCC(=O)N[C@@H](C(=O)N1CCN(Cc2ccccn2)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1.

What is the InChIKey of (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?

The InChIKey is YYKLRTATLSWYOL-CTHOFGGOSA-N. The full InChI is InChI=1S/C41H47F3N6O4/c1-3-37(52)48-38(40(54)50-20-18-49(19-21-50)26-32-14-7-8-17-46-32)27(2)30-15-16-35(34(42)23-30)47-39(53)33(29-11-5-4-6-12-29)24-36(51)41(43,44)31-13-9-10-28(22-31)25-45/h7-10,13-17,22-23,27,29,33,38H,3-6,11-12,18-21,24,26H2,1-2H3,(H,47,53)(H,48,52)/t27-,33?,38+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 744.86 g/mol, XLogP of 6.32, 14 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]phenyl]-4-oxopentanamide is sourced from PubChem (CID 160637552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).