5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide

C26H20ClFN8O2 — CID 126962758

IUPAC5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide
SMILESCn1nncc1CNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C26H20ClFN8O2/c1-35-17(15-31-34-35)14-30-26(38)23-13-24(36(33-23)16-7-3-2-4-8-16)32-25(37)18-11-19(21(28)12-20(18)27)22-9-5-6-10-29-22/h2-13,15H,14H2,1H3,(H,30,38)(H,32,37)
InChIKeyFCEHERDPOIKYOQ-UHFFFAOYSA-N
MW530.95 g/mol
LogP4.04
Rot. Bonds7

About 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide

5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 126962758) 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]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide
PubChem CID126962758
Molecular FormulaC26H20ClFN8O2
Molecular Weight530.95 g/mol
Exact Mass530.14
IUPAC Name5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide
SMILESCn1nncc1CNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C26H20ClFN8O2/c1-35-17(15-31-34-35)14-30-26(38)23-13-24(36(33-23)16-7-3-2-4-8-16)32-25(37)18-11-19(21(28)12-20(18)27)22-9-5-6-10-29-22/h2-13,15H,14H2,1H3,(H,30,38)(H,32,37)
InChIKeyFCEHERDPOIKYOQ-UHFFFAOYSA-N
XLogP4.04
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.95
LogP ≤ 54.04
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]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide (CID 126962758) is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide is Cn1nncc1CNC(=O)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]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is FCEHERDPOIKYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN8O2/c1-35-17(15-31-34-35)14-30-26(38)23-13-24(36(33-23)16-7-3-2-4-8-16)32-25(37)18-11-19(21(28)12-20(18)27)22-9-5-6-10-29-22/h2-13,15H,14H2,1H3,(H,30,38)(H,32,37).
What are the key properties of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide?
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 530.95 g/mol, XLogP of 4.04, 7 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]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).