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

C27H19ClFN7O2 — CID 118506647

IUPAC5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(pyridazin-3-ylmethyl)pyrazole-3-carboxamide
SMILESO=C(NCc1cccnn1)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C27H19ClFN7O2/c28-21-11-10-17(25-22(29)9-5-12-30-25)14-20(21)26(37)33-24-15-23(35-36(24)19-7-2-1-3-8-19)27(38)31-16-18-6-4-13-32-34-18/h1-15H,16H2,(H,31,38)(H,33,37)
InChIKeyFUEUSMHDKARLEJ-UHFFFAOYSA-N
MW527.95 g/mol
LogP4.70
Rot. Bonds7

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

5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(pyridazin-3-ylmethyl)pyrazole-3-carboxamide (PubChem CID 118506647) has the molecular formula C27H19ClFN7O2 and a molecular weight of 527.95 g/mol. Its IUPAC name is 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(pyridazin-3-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(pyridazin-3-ylmethyl)pyrazole-3-carboxamide
PubChem CID118506647
Molecular FormulaC27H19ClFN7O2
Molecular Weight527.95 g/mol
Exact Mass527.13
IUPAC Name5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(pyridazin-3-ylmethyl)pyrazole-3-carboxamide
SMILESO=C(NCc1cccnn1)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C27H19ClFN7O2/c28-21-11-10-17(25-22(29)9-5-12-30-25)14-20(21)26(37)33-24-15-23(35-36(24)19-7-2-1-3-8-19)27(38)31-16-18-6-4-13-32-34-18/h1-15H,16H2,(H,31,38)(H,33,37)
InChIKeyFUEUSMHDKARLEJ-UHFFFAOYSA-N
XLogP4.70
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.95
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(pyridazin-3-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(pyridazin-3-ylmethyl)pyrazole-3-carboxamide (CID 118506647) is 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(pyridazin-3-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(pyridazin-3-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(pyridazin-3-ylmethyl)pyrazole-3-carboxamide is O=C(NCc1cccnn1)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(pyridazin-3-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is FUEUSMHDKARLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN7O2/c28-21-11-10-17(25-22(29)9-5-12-30-25)14-20(21)26(37)33-24-15-23(35-36(24)19-7-2-1-3-8-19)27(38)31-16-18-6-4-13-32-34-18/h1-15H,16H2,(H,31,38)(H,33,37).
What are the key properties of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(pyridazin-3-ylmethyl)pyrazole-3-carboxamide?
5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(pyridazin-3-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 527.95 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(pyridazin-3-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118506647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).