1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(3,4-difluorophenyl)urea

C28H27ClF2N6O2 — CID 67521805

About 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(3,4-difluorophenyl)urea

1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(3,4-difluorophenyl)urea (PubChem CID 67521805) has the molecular formula C28H27ClF2N6O2 and a molecular weight of 553.01 g/mol. Its IUPAC name is 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(3,4-difluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(3,4-difluorophenyl)urea
• PubChem CID: 67521805
• Molecular Formula: C28H27ClF2N6O2
• Molecular Weight: 553.01 g/mol
• Exact Mass: 552.19
• IUPAC Name: 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(3,4-difluorophenyl)urea
• SMILES: COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Nc2ccc(F)c(F)c2)C2CCCC2)cc1Cl
• InChI: InChI=1S/C28H27ClF2N6O2/c1-39-25-9-6-19(16-22(25)29)27-34-26(18-10-12-32-13-11-18)35-37(27)15-14-36(21-4-2-3-5-21)28(38)33-20-7-8-23(30)24(31)17-20/h6-13,16-17,21H,2-5,14-15H2,1H3,(H,33,38)
• InChIKey: LOZJSPPBXVNGCM-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.01
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(3,4-difluorophenyl)urea (CID 67521805) is 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(3,4-difluorophenyl)urea.

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

The canonical SMILES for 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(3,4-difluorophenyl)urea is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Nc2ccc(F)c(F)c2)C2CCCC2)cc1Cl.

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

The InChIKey is LOZJSPPBXVNGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N6O2/c1-39-25-9-6-19(16-22(25)29)27-34-26(18-10-12-32-13-11-18)35-37(27)15-14-36(21-4-2-3-5-21)28(38)33-20-7-8-23(30)24(31)17-20/h6-13,16-17,21H,2-5,14-15H2,1H3,(H,33,38).

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

1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(3,4-difluorophenyl)urea has a molecular weight of 553.01 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(3,4-difluorophenyl)urea is sourced from PubChem (CID 67521805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).