4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid

C24H22FN5O3 — CID 86766613

IUPAC4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(Cn2cc(-c3nc(C(=O)NCc4ccc(C(=O)O)cc4)[nH]c3C)cn2)ccc1F
InChIInChI=1S/C24H22FN5O3/c1-14-9-17(5-8-20(14)25)12-30-13-19(11-27-30)21-15(2)28-22(29-21)23(31)26-10-16-3-6-18(7-4-16)24(32)33/h3-9,11,13H,10,12H2,1-2H3,(H,26,31)(H,28,29)(H,32,33)
InChIKeyVTSRVYFCHOZXAB-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.71
Rot. Bonds7

About 4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid

4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid (PubChem CID 86766613) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is 4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid
PubChem CID86766613
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC Name4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(Cn2cc(-c3nc(C(=O)NCc4ccc(C(=O)O)cc4)[nH]c3C)cn2)ccc1F
InChIInChI=1S/C24H22FN5O3/c1-14-9-17(5-8-20(14)25)12-30-13-19(11-27-30)21-15(2)28-22(29-21)23(31)26-10-16-3-6-18(7-4-16)24(32)33/h3-9,11,13H,10,12H2,1-2H3,(H,26,31)(H,28,29)(H,32,33)
InChIKeyVTSRVYFCHOZXAB-UHFFFAOYSA-N
XLogP3.71
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.71
H-Bond Donors ≤ 53
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]-5-methyl-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid (CID 86766613) is 4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid is Cc1cc(Cn2cc(-c3nc(C(=O)NCc4ccc(C(=O)O)cc4)[nH]c3C)cn2)ccc1F.
What is the InChIKey of 4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid?
The InChIKey is VTSRVYFCHOZXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-14-9-17(5-8-20(14)25)12-30-13-19(11-27-30)21-15(2)28-22(29-21)23(31)26-10-16-3-6-18(7-4-16)24(32)33/h3-9,11,13H,10,12H2,1-2H3,(H,26,31)(H,28,29)(H,32,33).
What are the key properties of 4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid?
4-[[[4-[1-[(4-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid has a molecular weight of 447.47 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 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]-5-methyl-1H-imidazole-2-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 86766613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).