5-[(3R)-3-[4-[benzyl-[(4-cyanophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide

C32H37ClN6O2 — CID 140534968

About 5-[(3R)-3-[4-[benzyl-[(4-cyanophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide

5-[(3R)-3-[4-[benzyl-[(4-cyanophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide (PubChem CID 140534968) has the molecular formula C32H37ClN6O2 and a molecular weight of 573.14 g/mol. Its IUPAC name is 5-[(3R)-3-[4-[benzyl-[(4-cyanophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R)-3-[4-[benzyl-[(4-cyanophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide
• PubChem CID: 140534968
• Molecular Formula: C32H37ClN6O2
• Molecular Weight: 573.14 g/mol
• Exact Mass: 572.27
• IUPAC Name: 5-[(3R)-3-[4-[benzyl-[(4-cyanophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide
• SMILES: Cc1nc(Cl)c(CC[C@@H](C)N2CCC(N(Cc3ccccc3)C(=O)Nc3ccc(C#N)cc3)CC2)c(C)c1C(N)=O
• InChI: InChI=1S/C32H37ClN6O2/c1-21(9-14-28-22(2)29(31(35)40)23(3)36-30(28)33)38-17-15-27(16-18-38)39(20-25-7-5-4-6-8-25)32(41)37-26-12-10-24(19-34)11-13-26/h4-8,10-13,21,27H,9,14-18,20H2,1-3H3,(H2,35,40)(H,37,41)/t21-/m1/s1
• InChIKey: MRWYURGBTAYQSF-OAQYLSRUSA-N
• XLogP: 5.84
• TPSA: 115.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.14
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[4-[benzyl-[(4-cyanophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?

The IUPAC name of 5-[(3R)-3-[4-[benzyl-[(4-cyanophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide (CID 140534968) is 5-[(3R)-3-[4-[benzyl-[(4-cyanophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 5-[(3R)-3-[4-[benzyl-[(4-cyanophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?

The canonical SMILES for 5-[(3R)-3-[4-[benzyl-[(4-cyanophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide is Cc1nc(Cl)c(CC[C@@H](C)N2CCC(N(Cc3ccccc3)C(=O)Nc3ccc(C#N)cc3)CC2)c(C)c1C(N)=O.

What is the InChIKey of 5-[(3R)-3-[4-[benzyl-[(4-cyanophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?

The InChIKey is MRWYURGBTAYQSF-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H37ClN6O2/c1-21(9-14-28-22(2)29(31(35)40)23(3)36-30(28)33)38-17-15-27(16-18-38)39(20-25-7-5-4-6-8-25)32(41)37-26-12-10-24(19-34)11-13-26/h4-8,10-13,21,27H,9,14-18,20H2,1-3H3,(H2,35,40)(H,37,41)/t21-/m1/s1.

What are the key properties of 5-[(3R)-3-[4-[benzyl-[(4-cyanophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?

5-[(3R)-3-[4-[benzyl-[(4-cyanophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 573.14 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-[4-[benzyl-[(4-cyanophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 140534968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).