5-chloro-6-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

C31H33ClF2N6O — CID 59427740

About 5-chloro-6-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

5-chloro-6-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 59427740) has the molecular formula C31H33ClF2N6O and a molecular weight of 579.10 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-6-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
• PubChem CID: 59427740
• Molecular Formula: C31H33ClF2N6O
• Molecular Weight: 579.10 g/mol
• Exact Mass: 578.24
• IUPAC Name: 5-chloro-6-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
• SMILES: C[C@H]1CN(c2ncc(C(=O)NCc3ccc(F)c(F)c3)cc2Cl)CCN1C1CCN(Cc2ccc(C#N)cc2)CC1
• InChI: InChI=1S/C31H33ClF2N6O/c1-21-19-39(12-13-40(21)26-8-10-38(11-9-26)20-23-4-2-22(16-35)3-5-23)30-27(32)15-25(18-36-30)31(41)37-17-24-6-7-28(33)29(34)14-24/h2-7,14-15,18,21,26H,8-13,17,19-20H2,1H3,(H,37,41)/t21-/m0/s1
• InChIKey: SAZLKVUUORUEBR-NRFANRHFSA-N
• XLogP: 4.99
• TPSA: 75.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.10
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?

The IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (CID 59427740) is 5-chloro-6-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-6-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-6-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is C[C@H]1CN(c2ncc(C(=O)NCc3ccc(F)c(F)c3)cc2Cl)CCN1C1CCN(Cc2ccc(C#N)cc2)CC1.

What is the InChIKey of 5-chloro-6-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?

The InChIKey is SAZLKVUUORUEBR-NRFANRHFSA-N. The full InChI is InChI=1S/C31H33ClF2N6O/c1-21-19-39(12-13-40(21)26-8-10-38(11-9-26)20-23-4-2-22(16-35)3-5-23)30-27(32)15-25(18-36-30)31(41)37-17-24-6-7-28(33)29(34)14-24/h2-7,14-15,18,21,26H,8-13,17,19-20H2,1H3,(H,37,41)/t21-/m0/s1.

What are the key properties of 5-chloro-6-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?

5-chloro-6-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 579.10 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 59427740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).