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

C28H28ClFN6O2 — CID 67522019

IUPAC1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(3-fluorophenyl)urea
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Nc2cccc(F)c2)C2CCCC2)cc1Cl
InChIInChI=1S/C28H28ClFN6O2/c1-38-25-10-9-20(17-24(25)29)27-33-26(19-11-13-31-14-12-19)34-36(27)16-15-35(23-7-2-3-8-23)28(37)32-22-6-4-5-21(30)18-22/h4-6,9-14,17-18,23H,2-3,7-8,15-16H2,1H3,(H,32,37)
InChIKeyIBQICDQLEXHHRJ-UHFFFAOYSA-N
MW535.02 g/mol
LogP6.28
Rot. Bonds8

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

1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(3-fluorophenyl)urea (PubChem CID 67522019) has the molecular formula C28H28ClFN6O2 and a molecular weight of 535.02 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-fluorophenyl)urea.

Molecular Properties

Compound Name1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(3-fluorophenyl)urea
PubChem CID67522019
Molecular FormulaC28H28ClFN6O2
Molecular Weight535.02 g/mol
Exact Mass534.19
IUPAC Name1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(3-fluorophenyl)urea
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Nc2cccc(F)c2)C2CCCC2)cc1Cl
InChIInChI=1S/C28H28ClFN6O2/c1-38-25-10-9-20(17-24(25)29)27-33-26(19-11-13-31-14-12-19)34-36(27)16-15-35(23-7-2-3-8-23)28(37)32-22-6-4-5-21(30)18-22/h4-6,9-14,17-18,23H,2-3,7-8,15-16H2,1H3,(H,32,37)
InChIKeyIBQICDQLEXHHRJ-UHFFFAOYSA-N
XLogP6.28
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.02
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(3-fluorophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-fluorophenyl)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-fluorophenyl)urea (CID 67522019) is 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(3-fluorophenyl)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-fluorophenyl)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-fluorophenyl)urea is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Nc2cccc(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-fluorophenyl)urea?
The InChIKey is IBQICDQLEXHHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN6O2/c1-38-25-10-9-20(17-24(25)29)27-33-26(19-11-13-31-14-12-19)34-36(27)16-15-35(23-7-2-3-8-23)28(37)32-22-6-4-5-21(30)18-22/h4-6,9-14,17-18,23H,2-3,7-8,15-16H2,1H3,(H,32,37).
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-fluorophenyl)urea?
1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(3-fluorophenyl)urea has a molecular weight of 535.02 g/mol, XLogP of 6.28, 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-fluorophenyl)urea is sourced from PubChem (CID 67522019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).