N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-5-oxopyrrolidine-2-carboxamide

C26H29ClN6O3 — CID 67521888

About N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-5-oxopyrrolidine-2-carboxamide

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 67521888) has the molecular formula C26H29ClN6O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 67521888
• Molecular Formula: C26H29ClN6O3
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.20
• IUPAC Name: N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-5-oxopyrrolidine-2-carboxamide
• SMILES: COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)C2CCC(=O)N2)C2CCCC2)cc1Cl
• InChI: InChI=1S/C26H29ClN6O3/c1-36-22-8-6-18(16-20(22)27)25-30-24(17-10-12-28-13-11-17)31-33(25)15-14-32(19-4-2-3-5-19)26(35)21-7-9-23(34)29-21/h6,8,10-13,16,19,21H,2-5,7,9,14-15H2,1H3,(H,29,34)
• InChIKey: DQKWUDXWHMBOPD-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-5-oxopyrrolidine-2-carboxamide (CID 67521888) is N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-5-oxopyrrolidine-2-carboxamide is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)C2CCC(=O)N2)C2CCCC2)cc1Cl.

What is the InChIKey of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-5-oxopyrrolidine-2-carboxamide?

The InChIKey is DQKWUDXWHMBOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O3/c1-36-22-8-6-18(16-20(22)27)25-30-24(17-10-12-28-13-11-17)31-33(25)15-14-32(19-4-2-3-5-19)26(35)21-7-9-23(34)29-21/h6,8,10-13,16,19,21H,2-5,7,9,14-15H2,1H3,(H,29,34).

What are the key properties of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-5-oxopyrrolidine-2-carboxamide?

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 509.01 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67521888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).