6-(6-chloronaphthalen-2-yl)-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

C32H28ClF2N5O2 — CID 153196878

About 6-(6-chloronaphthalen-2-yl)-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

6-(6-chloronaphthalen-2-yl)-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 153196878) has the molecular formula C32H28ClF2N5O2 and a molecular weight of 588.06 g/mol. Its IUPAC name is 6-(6-chloronaphthalen-2-yl)-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-(6-chloronaphthalen-2-yl)-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
• PubChem CID: 153196878
• Molecular Formula: C32H28ClF2N5O2
• Molecular Weight: 588.06 g/mol
• Exact Mass: 587.19
• IUPAC Name: 6-(6-chloronaphthalen-2-yl)-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
• SMILES: N#C[C@]1(N2CCCCC2)CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3ccc4cc(Cl)ccc4c3)cc12
• InChI: InChI=1S/C32H28ClF2N5O2/c33-25-8-6-22-14-21(4-5-23(22)15-25)24-7-9-28-27(16-24)26(10-11-37-28)30(42)38-17-29(41)40-20-31(34,35)18-32(40,19-36)39-12-2-1-3-13-39/h4-11,14-16H,1-3,12-13,17-18,20H2,(H,38,42)/t32-/m0/s1
• InChIKey: WJDMYDKHVLTEOD-YTTGMZPUSA-N
• XLogP: 6.01
• TPSA: 89.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.06
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(6-chloronaphthalen-2-yl)-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The IUPAC name of 6-(6-chloronaphthalen-2-yl)-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 153196878) is 6-(6-chloronaphthalen-2-yl)-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

What is the SMILES notation for 6-(6-chloronaphthalen-2-yl)-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The canonical SMILES for 6-(6-chloronaphthalen-2-yl)-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is N#C[C@]1(N2CCCCC2)CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3ccc4cc(Cl)ccc4c3)cc12.

What is the InChIKey of 6-(6-chloronaphthalen-2-yl)-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The InChIKey is WJDMYDKHVLTEOD-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H28ClF2N5O2/c33-25-8-6-22-14-21(4-5-23(22)15-25)24-7-9-28-27(16-24)26(10-11-37-28)30(42)38-17-29(41)40-20-31(34,35)18-32(40,19-36)39-12-2-1-3-13-39/h4-11,14-16H,1-3,12-13,17-18,20H2,(H,38,42)/t32-/m0/s1.

What are the key properties of 6-(6-chloronaphthalen-2-yl)-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

6-(6-chloronaphthalen-2-yl)-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 588.06 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-chloronaphthalen-2-yl)-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 153196878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).