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

C27H21ClFN7O2 — CID 126962755

IUPAC5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide
SMILESCn1cc(CNC(=O)c2cc(NC(=O)c3cc(-c4ccccn4)c(F)cc3Cl)n(-c3ccccc3)n2)cn1
InChIInChI=1S/C27H21ClFN7O2/c1-35-16-17(15-32-35)14-31-27(38)24-13-25(36(34-24)18-7-3-2-4-8-18)33-26(37)19-11-20(22(29)12-21(19)28)23-9-5-6-10-30-23/h2-13,15-16H,14H2,1H3,(H,31,38)(H,33,37)
InChIKeyGSTOCJIVBGIVHR-UHFFFAOYSA-N
MW529.96 g/mol
LogP4.64
Rot. Bonds7

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

5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 126962755) has the molecular formula C27H21ClFN7O2 and a molecular weight of 529.96 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide
PubChem CID126962755
Molecular FormulaC27H21ClFN7O2
Molecular Weight529.96 g/mol
Exact Mass529.14
IUPAC Name5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide
SMILESCn1cc(CNC(=O)c2cc(NC(=O)c3cc(-c4ccccn4)c(F)cc3Cl)n(-c3ccccc3)n2)cn1
InChIInChI=1S/C27H21ClFN7O2/c1-35-16-17(15-32-35)14-31-27(38)24-13-25(36(34-24)18-7-3-2-4-8-18)33-26(37)19-11-20(22(29)12-21(19)28)23-9-5-6-10-30-23/h2-13,15-16H,14H2,1H3,(H,31,38)(H,33,37)
InChIKeyGSTOCJIVBGIVHR-UHFFFAOYSA-N
XLogP4.64
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.96
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide (CID 126962755) is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide is Cn1cc(CNC(=O)c2cc(NC(=O)c3cc(-c4ccccn4)c(F)cc3Cl)n(-c3ccccc3)n2)cn1.
What is the InChIKey of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is GSTOCJIVBGIVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN7O2/c1-35-16-17(15-32-35)14-31-27(38)24-13-25(36(34-24)18-7-3-2-4-8-18)33-26(37)19-11-20(22(29)12-21(19)28)23-9-5-6-10-30-23/h2-13,15-16H,14H2,1H3,(H,31,38)(H,33,37).
What are the key properties of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide?
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 529.96 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).