4-bromo-3-[(2-chlorobenzoyl)amino]-N-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide

C28H27BrClN7O2 — CID 90737041

About 4-bromo-3-[(2-chlorobenzoyl)amino]-N-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide

4-bromo-3-[(2-chlorobenzoyl)amino]-N-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 90737041) has the molecular formula C28H27BrClN7O2 and a molecular weight of 608.93 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-3-[(2-chlorobenzoyl)amino]-N-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide
• PubChem CID: 90737041
• Molecular Formula: C28H27BrClN7O2
• Molecular Weight: 608.93 g/mol
• Exact Mass: 607.11
• IUPAC Name: 4-bromo-3-[(2-chlorobenzoyl)amino]-N-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide
• SMILES: O=C(Nc1n[nH]c(C(=O)N(CCC2CCN(c3ccncc3)CC2)c2ccccn2)c1Br)c1ccccc1Cl
• InChI: InChI=1S/C28H27BrClN7O2/c29-24-25(34-35-26(24)33-27(38)21-5-1-2-6-22(21)30)28(39)37(23-7-3-4-13-32-23)18-12-19-10-16-36(17-11-19)20-8-14-31-15-9-20/h1-9,13-15,19H,10-12,16-18H2,(H2,33,34,35,38)
• InChIKey: IYBHQYMFJNUHTP-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.93
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide?

The IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide (CID 90737041) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide?

The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide is O=C(Nc1n[nH]c(C(=O)N(CCC2CCN(c3ccncc3)CC2)c2ccccn2)c1Br)c1ccccc1Cl.

What is the InChIKey of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide?

The InChIKey is IYBHQYMFJNUHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrClN7O2/c29-24-25(34-35-26(24)33-27(38)21-5-1-2-6-22(21)30)28(39)37(23-7-3-4-13-32-23)18-12-19-10-16-36(17-11-19)20-8-14-31-15-9-20/h1-9,13-15,19H,10-12,16-18H2,(H2,33,34,35,38).

What are the key properties of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide?

4-bromo-3-[(2-chlorobenzoyl)amino]-N-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 608.93 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 90737041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).