4-[(2,6-difluorobenzoyl)amino]-1-[(4-methoxyphenyl)methyl]-N-phenacylpyrazole-3-carboxamide

C27H22F2N4O4 — CID 58875042

IUPAC4-[(2,6-difluorobenzoyl)amino]-1-[(4-methoxyphenyl)methyl]-N-phenacylpyrazole-3-carboxamide
SMILESCOc1ccc(Cn2cc(NC(=O)c3c(F)cccc3F)c(C(=O)NCC(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C27H22F2N4O4/c1-37-19-12-10-17(11-13-19)15-33-16-22(31-26(35)24-20(28)8-5-9-21(24)29)25(32-33)27(36)30-14-23(34)18-6-3-2-4-7-18/h2-13,16H,14-15H2,1H3,(H,30,36)(H,31,35)
InChIKeyVNYNDIIJSQTJBK-UHFFFAOYSA-N
MW504.49 g/mol
LogP4.08
Rot. Bonds9

About 4-[(2,6-difluorobenzoyl)amino]-1-[(4-methoxyphenyl)methyl]-N-phenacylpyrazole-3-carboxamide

4-[(2,6-difluorobenzoyl)amino]-1-[(4-methoxyphenyl)methyl]-N-phenacylpyrazole-3-carboxamide (PubChem CID 58875042) has the molecular formula C27H22F2N4O4 and a molecular weight of 504.49 g/mol. Its IUPAC name is 4-[(2,6-difluorobenzoyl)amino]-1-[(4-methoxyphenyl)methyl]-N-phenacylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[(2,6-difluorobenzoyl)amino]-1-[(4-methoxyphenyl)methyl]-N-phenacylpyrazole-3-carboxamide
PubChem CID58875042
Molecular FormulaC27H22F2N4O4
Molecular Weight504.49 g/mol
Exact Mass504.16
IUPAC Name4-[(2,6-difluorobenzoyl)amino]-1-[(4-methoxyphenyl)methyl]-N-phenacylpyrazole-3-carboxamide
SMILESCOc1ccc(Cn2cc(NC(=O)c3c(F)cccc3F)c(C(=O)NCC(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C27H22F2N4O4/c1-37-19-12-10-17(11-13-19)15-33-16-22(31-26(35)24-20(28)8-5-9-21(24)29)25(32-33)27(36)30-14-23(34)18-6-3-2-4-7-18/h2-13,16H,14-15H2,1H3,(H,30,36)(H,31,35)
InChIKeyVNYNDIIJSQTJBK-UHFFFAOYSA-N
XLogP4.08
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorobenzoyl)amino]-1-[(4-methoxyphenyl)methyl]-N-phenacylpyrazole-3-carboxamide?
The IUPAC name of 4-[(2,6-difluorobenzoyl)amino]-1-[(4-methoxyphenyl)methyl]-N-phenacylpyrazole-3-carboxamide (CID 58875042) is 4-[(2,6-difluorobenzoyl)amino]-1-[(4-methoxyphenyl)methyl]-N-phenacylpyrazole-3-carboxamide.
What is the SMILES notation for 4-[(2,6-difluorobenzoyl)amino]-1-[(4-methoxyphenyl)methyl]-N-phenacylpyrazole-3-carboxamide?
The canonical SMILES for 4-[(2,6-difluorobenzoyl)amino]-1-[(4-methoxyphenyl)methyl]-N-phenacylpyrazole-3-carboxamide is COc1ccc(Cn2cc(NC(=O)c3c(F)cccc3F)c(C(=O)NCC(=O)c3ccccc3)n2)cc1.
What is the InChIKey of 4-[(2,6-difluorobenzoyl)amino]-1-[(4-methoxyphenyl)methyl]-N-phenacylpyrazole-3-carboxamide?
The InChIKey is VNYNDIIJSQTJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O4/c1-37-19-12-10-17(11-13-19)15-33-16-22(31-26(35)24-20(28)8-5-9-21(24)29)25(32-33)27(36)30-14-23(34)18-6-3-2-4-7-18/h2-13,16H,14-15H2,1H3,(H,30,36)(H,31,35).
What are the key properties of 4-[(2,6-difluorobenzoyl)amino]-1-[(4-methoxyphenyl)methyl]-N-phenacylpyrazole-3-carboxamide?
4-[(2,6-difluorobenzoyl)amino]-1-[(4-methoxyphenyl)methyl]-N-phenacylpyrazole-3-carboxamide has a molecular weight of 504.49 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorobenzoyl)amino]-1-[(4-methoxyphenyl)methyl]-N-phenacylpyrazole-3-carboxamide is sourced from PubChem (CID 58875042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).