5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide

C28H35ClN6O3 — CID 67344639

About 5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide

5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 67344639) has the molecular formula C28H35ClN6O3 and a molecular weight of 539.08 g/mol. Its IUPAC name is 5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 67344639
• Molecular Formula: C28H35ClN6O3
• Molecular Weight: 539.08 g/mol
• Exact Mass: 538.25
• IUPAC Name: 5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide
• SMILES: O=C(Nc1cc(C(=O)NC2CC2)cnc1N1CCC(CC(=O)N2CCCNCC2)CC1)c1cccc(Cl)c1
• InChI: InChI=1S/C28H35ClN6O3/c29-22-4-1-3-20(16-22)27(37)33-24-17-21(28(38)32-23-5-6-23)18-31-26(24)35-12-7-19(8-13-35)15-25(36)34-11-2-9-30-10-14-34/h1,3-4,16-19,23,30H,2,5-15H2,(H,32,38)(H,33,37)
• InChIKey: HZRIALVBRQTAJD-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 106.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.08
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide (CID 67344639) is 5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide is O=C(Nc1cc(C(=O)NC2CC2)cnc1N1CCC(CC(=O)N2CCCNCC2)CC1)c1cccc(Cl)c1.

What is the InChIKey of 5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide?

The InChIKey is HZRIALVBRQTAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6O3/c29-22-4-1-3-20(16-22)27(37)33-24-17-21(28(38)32-23-5-6-23)18-31-26(24)35-12-7-19(8-13-35)15-25(36)34-11-2-9-30-10-14-34/h1,3-4,16-19,23,30H,2,5-15H2,(H,32,38)(H,33,37).

What are the key properties of 5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide?

5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 539.08 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 67344639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).