4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid

C25H21FN4O3 — CID 86766618

IUPAC4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(Cn2cc(-c3ccnc(C(=O)NCc4ccc(C(=O)O)cc4)c3)cn2)ccc1F
InChIInChI=1S/C25H21FN4O3/c1-16-10-18(4-7-22(16)26)14-30-15-21(13-29-30)20-8-9-27-23(11-20)24(31)28-12-17-2-5-19(6-3-17)25(32)33/h2-11,13,15H,12,14H2,1H3,(H,28,31)(H,32,33)
InChIKeyZLTDLBRBOOFDIE-UHFFFAOYSA-N
MW444.47 g/mol
LogP4.07
Rot. Bonds7

About 4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid

4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid (PubChem CID 86766618) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid
PubChem CID86766618
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(Cn2cc(-c3ccnc(C(=O)NCc4ccc(C(=O)O)cc4)c3)cn2)ccc1F
InChIInChI=1S/C25H21FN4O3/c1-16-10-18(4-7-22(16)26)14-30-15-21(13-29-30)20-8-9-27-23(11-20)24(31)28-12-17-2-5-19(6-3-17)25(32)33/h2-11,13,15H,12,14H2,1H3,(H,28,31)(H,32,33)
InChIKeyZLTDLBRBOOFDIE-UHFFFAOYSA-N
XLogP4.07
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid (CID 86766618) is 4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid is Cc1cc(Cn2cc(-c3ccnc(C(=O)NCc4ccc(C(=O)O)cc4)c3)cn2)ccc1F.
What is the InChIKey of 4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid?
The InChIKey is ZLTDLBRBOOFDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c1-16-10-18(4-7-22(16)26)14-30-15-21(13-29-30)20-8-9-27-23(11-20)24(31)28-12-17-2-5-19(6-3-17)25(32)33/h2-11,13,15H,12,14H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid?
4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid has a molecular weight of 444.47 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 86766618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).