5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrazole-3-carboxamide

C26H20ClFN8O2 — CID 126962759

IUPAC5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrazole-3-carboxamide
SMILESO=C(NCCn1cncn1)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C26H20ClFN8O2/c27-20-13-21(28)19(22-8-4-5-9-30-22)12-18(20)25(37)33-24-14-23(34-36(24)17-6-2-1-3-7-17)26(38)31-10-11-35-16-29-15-32-35/h1-9,12-16H,10-11H2,(H,31,38)(H,33,37)
InChIKeySKDMVVDHQUNGLI-UHFFFAOYSA-N
MW530.95 g/mol
LogP4.00
Rot. Bonds8

About 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrazole-3-carboxamide

5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrazole-3-carboxamide (PubChem CID 126962759) has the molecular formula C26H20ClFN8O2 and a molecular weight of 530.95 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrazole-3-carboxamide
PubChem CID126962759
Molecular FormulaC26H20ClFN8O2
Molecular Weight530.95 g/mol
Exact Mass530.14
IUPAC Name5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrazole-3-carboxamide
SMILESO=C(NCCn1cncn1)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C26H20ClFN8O2/c27-20-13-21(28)19(22-8-4-5-9-30-22)12-18(20)25(37)33-24-14-23(34-36(24)17-6-2-1-3-7-17)26(38)31-10-11-35-16-29-15-32-35/h1-9,12-16H,10-11H2,(H,31,38)(H,33,37)
InChIKeySKDMVVDHQUNGLI-UHFFFAOYSA-N
XLogP4.00
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.95
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrazole-3-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrazole-3-carboxamide (CID 126962759) is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrazole-3-carboxamide is O=C(NCCn1cncn1)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrazole-3-carboxamide?
The InChIKey is SKDMVVDHQUNGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN8O2/c27-20-13-21(28)19(22-8-4-5-9-30-22)12-18(20)25(37)33-24-14-23(34-36(24)17-6-2-1-3-7-17)26(38)31-10-11-35-16-29-15-32-35/h1-9,12-16H,10-11H2,(H,31,38)(H,33,37).
What are the key properties of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrazole-3-carboxamide?
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrazole-3-carboxamide has a molecular weight of 530.95 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 126962759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).