4-[5-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]benzoic acid

C23H14F4N4O3 — CID 25117574

IUPAC4-[5-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(NC(=O)c3cn(-c4ccc(F)cc4)nc3C(F)(F)F)cn2)cc1
InChIInChI=1S/C23H14F4N4O3/c24-15-5-8-17(9-6-15)31-12-18(20(30-31)23(25,26)27)21(32)29-16-7-10-19(28-11-16)13-1-3-14(4-2-13)22(33)34/h1-12H,(H,29,32)(H,33,34)
InChIKeyDELPAORSALAKTH-UHFFFAOYSA-N
MW470.38 g/mol
LogP5.04
Rot. Bonds5

About 4-[5-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]benzoic acid

4-[5-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]benzoic acid (PubChem CID 25117574) has the molecular formula C23H14F4N4O3 and a molecular weight of 470.38 g/mol. Its IUPAC name is 4-[5-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]benzoic acid
PubChem CID25117574
Molecular FormulaC23H14F4N4O3
Molecular Weight470.38 g/mol
Exact Mass470.10
IUPAC Name4-[5-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(NC(=O)c3cn(-c4ccc(F)cc4)nc3C(F)(F)F)cn2)cc1
InChIInChI=1S/C23H14F4N4O3/c24-15-5-8-17(9-6-15)31-12-18(20(30-31)23(25,26)27)21(32)29-16-7-10-19(28-11-16)13-1-3-14(4-2-13)22(33)34/h1-12H,(H,29,32)(H,33,34)
InChIKeyDELPAORSALAKTH-UHFFFAOYSA-N
XLogP5.04
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.38
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[5-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]benzoic acid (CID 25117574) is 4-[5-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[5-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[5-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]benzoic acid is O=C(O)c1ccc(-c2ccc(NC(=O)c3cn(-c4ccc(F)cc4)nc3C(F)(F)F)cn2)cc1.
What is the InChIKey of 4-[5-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]benzoic acid?
The InChIKey is DELPAORSALAKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4N4O3/c24-15-5-8-17(9-6-15)31-12-18(20(30-31)23(25,26)27)21(32)29-16-7-10-19(28-11-16)13-1-3-14(4-2-13)22(33)34/h1-12H,(H,29,32)(H,33,34).
What are the key properties of 4-[5-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]benzoic acid?
4-[5-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]benzoic acid has a molecular weight of 470.38 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 25117574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).