1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-(4-cyanophenyl)-1-cyclopentylurea

C29H28ClN7O2 — CID 67522217

IUPAC1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-(4-cyanophenyl)-1-cyclopentylurea
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Nc2ccc(C#N)cc2)C2CCCC2)cc1Cl
InChIInChI=1S/C29H28ClN7O2/c1-39-26-11-8-22(18-25(26)30)28-34-27(21-12-14-32-15-13-21)35-37(28)17-16-36(24-4-2-3-5-24)29(38)33-23-9-6-20(19-31)7-10-23/h6-15,18,24H,2-5,16-17H2,1H3,(H,33,38)
InChIKeyBUDBPABSQJZVMU-UHFFFAOYSA-N
MW542.04 g/mol
LogP6.02
Rot. Bonds8

About 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-(4-cyanophenyl)-1-cyclopentylurea

1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-(4-cyanophenyl)-1-cyclopentylurea (PubChem CID 67522217) has the molecular formula C29H28ClN7O2 and a molecular weight of 542.04 g/mol. Its IUPAC name is 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-(4-cyanophenyl)-1-cyclopentylurea.

Molecular Properties

Compound Name1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-(4-cyanophenyl)-1-cyclopentylurea
PubChem CID67522217
Molecular FormulaC29H28ClN7O2
Molecular Weight542.04 g/mol
Exact Mass541.20
IUPAC Name1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-(4-cyanophenyl)-1-cyclopentylurea
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Nc2ccc(C#N)cc2)C2CCCC2)cc1Cl
InChIInChI=1S/C29H28ClN7O2/c1-39-26-11-8-22(18-25(26)30)28-34-27(21-12-14-32-15-13-21)35-37(28)17-16-36(24-4-2-3-5-24)29(38)33-23-9-6-20(19-31)7-10-23/h6-15,18,24H,2-5,16-17H2,1H3,(H,33,38)
InChIKeyBUDBPABSQJZVMU-UHFFFAOYSA-N
XLogP6.02
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.04
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-3-(4-cyanophenyl)-1-cyclopentylurea?
The IUPAC name of 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-(4-cyanophenyl)-1-cyclopentylurea (CID 67522217) is 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-(4-cyanophenyl)-1-cyclopentylurea.
What is the SMILES notation for 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-(4-cyanophenyl)-1-cyclopentylurea?
The canonical SMILES for 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-(4-cyanophenyl)-1-cyclopentylurea is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Nc2ccc(C#N)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]-3-(4-cyanophenyl)-1-cyclopentylurea?
The InChIKey is BUDBPABSQJZVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN7O2/c1-39-26-11-8-22(18-25(26)30)28-34-27(21-12-14-32-15-13-21)35-37(28)17-16-36(24-4-2-3-5-24)29(38)33-23-9-6-20(19-31)7-10-23/h6-15,18,24H,2-5,16-17H2,1H3,(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]-3-(4-cyanophenyl)-1-cyclopentylurea?
1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-(4-cyanophenyl)-1-cyclopentylurea has a molecular weight of 542.04 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]-3-(4-cyanophenyl)-1-cyclopentylurea is sourced from PubChem (CID 67522217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).