5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide

C25H17ClF2N8O2 — CID 118506935

IUPAC5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide
SMILESO=C(NCc1cn[nH]n1)c1cc(NC(=O)c2cc(-c3ccc(F)cn3)c(F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C25H17ClF2N8O2/c26-19-9-20(28)18(21-7-6-14(27)11-29-21)8-17(19)24(37)32-23-10-22(25(38)30-12-15-13-31-35-33-15)34-36(23)16-4-2-1-3-5-16/h1-11,13H,12H2,(H,30,38)(H,32,37)(H,31,33,35)
InChIKeyPGLNLJGOMCQXAQ-UHFFFAOYSA-N
MW534.91 g/mol
LogP4.17
Rot. Bonds7

About 5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide

5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide (PubChem CID 118506935) has the molecular formula C25H17ClF2N8O2 and a molecular weight of 534.91 g/mol. Its IUPAC name is 5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide
PubChem CID118506935
Molecular FormulaC25H17ClF2N8O2
Molecular Weight534.91 g/mol
Exact Mass534.11
IUPAC Name5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide
SMILESO=C(NCc1cn[nH]n1)c1cc(NC(=O)c2cc(-c3ccc(F)cn3)c(F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C25H17ClF2N8O2/c26-19-9-20(28)18(21-7-6-14(27)11-29-21)8-17(19)24(37)32-23-10-22(25(38)30-12-15-13-31-35-33-15)34-36(23)16-4-2-1-3-5-16/h1-11,13H,12H2,(H,30,38)(H,32,37)(H,31,33,35)
InChIKeyPGLNLJGOMCQXAQ-UHFFFAOYSA-N
XLogP4.17
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.91
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of 5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide (CID 118506935) is 5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide is O=C(NCc1cn[nH]n1)c1cc(NC(=O)c2cc(-c3ccc(F)cn3)c(F)cc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is PGLNLJGOMCQXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF2N8O2/c26-19-9-20(28)18(21-7-6-14(27)11-29-21)8-17(19)24(37)32-23-10-22(25(38)30-12-15-13-31-35-33-15)34-36(23)16-4-2-1-3-5-16/h1-11,13H,12H2,(H,30,38)(H,32,37)(H,31,33,35).
What are the key properties of 5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide?
5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 534.91 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(2H-triazol-4-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118506935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).