N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide

C29H27ClN6O3 — CID 69165971

About N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide

N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide (PubChem CID 69165971) has the molecular formula C29H27ClN6O3 and a molecular weight of 543.03 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
• PubChem CID: 69165971
• Molecular Formula: C29H27ClN6O3
• Molecular Weight: 543.03 g/mol
• Exact Mass: 542.18
• IUPAC Name: N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
• SMILES: N#Cc1ccc(C2CCN(C(=O)c3ccc(Cl)c(NC(=O)c4ccc(N5CCNC(=O)C5)nc4)c3)CC2)cc1
• InChI: InChI=1S/C29H27ClN6O3/c30-24-7-5-22(29(39)35-12-9-21(10-13-35)20-3-1-19(16-31)2-4-20)15-25(24)34-28(38)23-6-8-26(33-17-23)36-14-11-32-27(37)18-36/h1-8,15,17,21H,9-14,18H2,(H,32,37)(H,34,38)
• InChIKey: PWGVKQQFJRGRMG-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 118.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.03
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide?

The IUPAC name of N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide (CID 69165971) is N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide is N#Cc1ccc(C2CCN(C(=O)c3ccc(Cl)c(NC(=O)c4ccc(N5CCNC(=O)C5)nc4)c3)CC2)cc1.

What is the InChIKey of N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide?

The InChIKey is PWGVKQQFJRGRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6O3/c30-24-7-5-22(29(39)35-12-9-21(10-13-35)20-3-1-19(16-31)2-4-20)15-25(24)34-28(38)23-6-8-26(33-17-23)36-14-11-32-27(37)18-36/h1-8,15,17,21H,9-14,18H2,(H,32,37)(H,34,38).

What are the key properties of N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide?

N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide has a molecular weight of 543.03 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 69165971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).