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

C29H29BrClN5O3 — CID 67522097

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

3-bromo-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-methoxybenzamide (PubChem CID 67522097) has the molecular formula C29H29BrClN5O3 and a molecular weight of 610.94 g/mol. Its IUPAC name is 3-bromo-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-methoxybenzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-methoxybenzamide
• PubChem CID: 67522097
• Molecular Formula: C29H29BrClN5O3
• Molecular Weight: 610.94 g/mol
• Exact Mass: 609.11
• IUPAC Name: 3-bromo-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-methoxybenzamide
• SMILES: COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)c2ccc(OC)c(Br)c2)C2CCCC2)cc1Cl
• InChI: InChI=1S/C29H29BrClN5O3/c1-38-25-9-8-21(17-23(25)30)29(37)35(22-5-3-4-6-22)15-16-36-28(20-7-10-26(39-2)24(31)18-20)33-27(34-36)19-11-13-32-14-12-19/h7-14,17-18,22H,3-6,15-16H2,1-2H3
• InChIKey: MNJUJUPTVRTPTH-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 82.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.94
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-bromo-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-methoxybenzamide (CID 67522097) is 3-bromo-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-methoxybenzamide.

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

The canonical SMILES for 3-bromo-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-methoxybenzamide is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)c2ccc(OC)c(Br)c2)C2CCCC2)cc1Cl.

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

The InChIKey is MNJUJUPTVRTPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrClN5O3/c1-38-25-9-8-21(17-23(25)30)29(37)35(22-5-3-4-6-22)15-16-36-28(20-7-10-26(39-2)24(31)18-20)33-27(34-36)19-11-13-32-14-12-19/h7-14,17-18,22H,3-6,15-16H2,1-2H3.

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

3-bromo-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-methoxybenzamide has a molecular weight of 610.94 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-methoxybenzamide is sourced from PubChem (CID 67522097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).