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

C28H28ClFN6O2 — CID 11466776

IUPAC1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(4-fluorophenyl)urea
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Nc2ccc(F)cc2)C2CCCC2)cc1Cl
InChIInChI=1S/C28H28ClFN6O2/c1-38-25-11-6-20(18-24(25)29)27-33-26(19-12-14-31-15-13-19)34-36(27)17-16-35(23-4-2-3-5-23)28(37)32-22-9-7-21(30)8-10-22/h6-15,18,23H,2-5,16-17H2,1H3,(H,32,37)
InChIKeyFCMNMKJJLJEKMB-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-(4-fluorophenyl)urea

1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(4-fluorophenyl)urea (PubChem CID 11466776) 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-(4-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-(4-fluorophenyl)urea
PubChem CID11466776
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-(4-fluorophenyl)urea
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Nc2ccc(F)cc2)C2CCCC2)cc1Cl
InChIInChI=1S/C28H28ClFN6O2/c1-38-25-11-6-20(18-24(25)29)27-33-26(19-12-14-31-15-13-19)34-36(27)17-16-35(23-4-2-3-5-23)28(37)32-22-9-7-21(30)8-10-22/h6-15,18,23H,2-5,16-17H2,1H3,(H,32,37)
InChIKeyFCMNMKJJLJEKMB-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

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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-(4-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-(4-fluorophenyl)urea (CID 11466776) is 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(4-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-(4-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-(4-fluorophenyl)urea is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Nc2ccc(F)cc2)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-(4-fluorophenyl)urea?
The InChIKey is FCMNMKJJLJEKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN6O2/c1-38-25-11-6-20(18-24(25)29)27-33-26(19-12-14-31-15-13-19)34-36(27)17-16-35(23-4-2-3-5-23)28(37)32-22-9-7-21(30)8-10-22/h6-15,18,23H,2-5,16-17H2,1H3,(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-(4-fluorophenyl)urea?
1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(4-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-(4-fluorophenyl)urea is sourced from PubChem (CID 11466776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).