methyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylate

C25H18F4N4O3 — CID 118393582

IUPACmethyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccccc2)c(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c1
InChIInChI=1S/C25H18F4N4O3/c1-33-9-8-20(32-33)16-11-17(19(26)12-18(16)25(27,28)29)23(34)31-21-10-15(24(35)36-2)13-30-22(21)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,31,34)
InChIKeyVNHADSAXMOUYAQ-UHFFFAOYSA-N
MW498.44 g/mol
LogP5.35
Rot. Bonds5

About methyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylate

methyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylate (PubChem CID 118393582) has the molecular formula C25H18F4N4O3 and a molecular weight of 498.44 g/mol. Its IUPAC name is methyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylate
PubChem CID118393582
Molecular FormulaC25H18F4N4O3
Molecular Weight498.44 g/mol
Exact Mass498.13
IUPAC Namemethyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccccc2)c(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c1
InChIInChI=1S/C25H18F4N4O3/c1-33-9-8-20(32-33)16-11-17(19(26)12-18(16)25(27,28)29)23(34)31-21-10-15(24(35)36-2)13-30-22(21)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,31,34)
InChIKeyVNHADSAXMOUYAQ-UHFFFAOYSA-N
XLogP5.35
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.44
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylate?
The IUPAC name of methyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylate (CID 118393582) is methyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylate is COC(=O)c1cnc(-c2ccccc2)c(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c1.
What is the InChIKey of methyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylate?
The InChIKey is VNHADSAXMOUYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N4O3/c1-33-9-8-20(32-33)16-11-17(19(26)12-18(16)25(27,28)29)23(34)31-21-10-15(24(35)36-2)13-30-22(21)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,31,34).
What are the key properties of methyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylate?
methyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylate has a molecular weight of 498.44 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylate is sourced from PubChem (CID 118393582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).