[5-[(2-chlorobenzoyl)amino]-4-methyl-1-pyridin-2-ylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate

C29H30ClN7O3 — CID 69154024

About [5-[(2-chlorobenzoyl)amino]-4-methyl-1-pyridin-2-ylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate

[5-[(2-chlorobenzoyl)amino]-4-methyl-1-pyridin-2-ylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate (PubChem CID 69154024) has the molecular formula C29H30ClN7O3 and a molecular weight of 560.06 g/mol. Its IUPAC name is [5-[(2-chlorobenzoyl)amino]-4-methyl-1-pyridin-2-ylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: [5-[(2-chlorobenzoyl)amino]-4-methyl-1-pyridin-2-ylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate
• PubChem CID: 69154024
• Molecular Formula: C29H30ClN7O3
• Molecular Weight: 560.06 g/mol
• Exact Mass: 559.21
• IUPAC Name: [5-[(2-chlorobenzoyl)amino]-4-methyl-1-pyridin-2-ylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate
• SMILES: Cc1c(OC(=O)NCCC2CCN(c3ccncc3)CC2)nn(-c2ccccn2)c1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C29H30ClN7O3/c1-20-26(34-27(38)23-6-2-3-7-24(23)30)37(25-8-4-5-14-32-25)35-28(20)40-29(39)33-17-9-21-12-18-36(19-13-21)22-10-15-31-16-11-22/h2-8,10-11,14-16,21H,9,12-13,17-19H2,1H3,(H,33,39)(H,34,38)
• InChIKey: LXCYVXCXSICHBS-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.06
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[(2-chlorobenzoyl)amino]-4-methyl-1-pyridin-2-ylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate?

The IUPAC name of [5-[(2-chlorobenzoyl)amino]-4-methyl-1-pyridin-2-ylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate (CID 69154024) is [5-[(2-chlorobenzoyl)amino]-4-methyl-1-pyridin-2-ylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate.

What is the SMILES notation for [5-[(2-chlorobenzoyl)amino]-4-methyl-1-pyridin-2-ylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate?

The canonical SMILES for [5-[(2-chlorobenzoyl)amino]-4-methyl-1-pyridin-2-ylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate is Cc1c(OC(=O)NCCC2CCN(c3ccncc3)CC2)nn(-c2ccccn2)c1NC(=O)c1ccccc1Cl.

What is the InChIKey of [5-[(2-chlorobenzoyl)amino]-4-methyl-1-pyridin-2-ylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate?

The InChIKey is LXCYVXCXSICHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O3/c1-20-26(34-27(38)23-6-2-3-7-24(23)30)37(25-8-4-5-14-32-25)35-28(20)40-29(39)33-17-9-21-12-18-36(19-13-21)22-10-15-31-16-11-22/h2-8,10-11,14-16,21H,9,12-13,17-19H2,1H3,(H,33,39)(H,34,38).

What are the key properties of [5-[(2-chlorobenzoyl)amino]-4-methyl-1-pyridin-2-ylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate?

[5-[(2-chlorobenzoyl)amino]-4-methyl-1-pyridin-2-ylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate has a molecular weight of 560.06 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2-chlorobenzoyl)amino]-4-methyl-1-pyridin-2-ylpyrazol-3-yl] N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]carbamate is sourced from PubChem (CID 69154024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).