4,5-difluoro-2-[(5-methyl-2-pyridin-3-ylpyrazol-3-yl)amino]benzoic acid

C16H12F2N4O2 — CID 22320333

IUPAC4,5-difluoro-2-[(5-methyl-2-pyridin-3-ylpyrazol-3-yl)amino]benzoic acid
SMILESCc1cc(Nc2cc(F)c(F)cc2C(=O)O)n(-c2cccnc2)n1
InChIInChI=1S/C16H12F2N4O2/c1-9-5-15(22(21-9)10-3-2-4-19-8-10)20-14-7-13(18)12(17)6-11(14)16(23)24/h2-8,20H,1H3,(H,23,24)
InChIKeyCTRQQZDTUJHGNR-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.30
Rot. Bonds4

About 4,5-difluoro-2-[(5-methyl-2-pyridin-3-ylpyrazol-3-yl)amino]benzoic acid

4,5-difluoro-2-[(5-methyl-2-pyridin-3-ylpyrazol-3-yl)amino]benzoic acid (PubChem CID 22320333) has the molecular formula C16H12F2N4O2 and a molecular weight of 330.29 g/mol. Its IUPAC name is 4,5-difluoro-2-[(5-methyl-2-pyridin-3-ylpyrazol-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-[(5-methyl-2-pyridin-3-ylpyrazol-3-yl)amino]benzoic acid
PubChem CID22320333
Molecular FormulaC16H12F2N4O2
Molecular Weight330.29 g/mol
Exact Mass330.09
IUPAC Name4,5-difluoro-2-[(5-methyl-2-pyridin-3-ylpyrazol-3-yl)amino]benzoic acid
SMILESCc1cc(Nc2cc(F)c(F)cc2C(=O)O)n(-c2cccnc2)n1
InChIInChI=1S/C16H12F2N4O2/c1-9-5-15(22(21-9)10-3-2-4-19-8-10)20-14-7-13(18)12(17)6-11(14)16(23)24/h2-8,20H,1H3,(H,23,24)
InChIKeyCTRQQZDTUJHGNR-UHFFFAOYSA-N
XLogP3.30
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-Cyclopentyl-5-fluoroindazol-3-yl)amino]pyridine-4-carboxylic acid
CID 76282772
3-({1-[2-(4,4-Difluoropiperidin-1-Yl)ethyl]-5-Fluoro-1h-Indazol-3-Yl}amino)pyridine-4-Carboxylic Acid
CID 90216621
2-(4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)benzoic acid
CID 44631910
2-({2-[(2-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647254
2-({2-[(3-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647255
2-({2-[(4-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647256
2-({2-[(3-Fluoro-4-methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647258
2-[(2-{[3-(Trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzoic acid
CID 23647260
2-[(2-{[4-(Trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzoic acid
CID 23647261
2-{[5-Fluoro-2-(phenylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647269
Bisanilinopyrimidine, 6t
CID 70702147
SR-717 free acid
CID 139434659

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[(5-methyl-2-pyridin-3-ylpyrazol-3-yl)amino]benzoic acid?
The IUPAC name of 4,5-difluoro-2-[(5-methyl-2-pyridin-3-ylpyrazol-3-yl)amino]benzoic acid (CID 22320333) is 4,5-difluoro-2-[(5-methyl-2-pyridin-3-ylpyrazol-3-yl)amino]benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-[(5-methyl-2-pyridin-3-ylpyrazol-3-yl)amino]benzoic acid?
The canonical SMILES for 4,5-difluoro-2-[(5-methyl-2-pyridin-3-ylpyrazol-3-yl)amino]benzoic acid is Cc1cc(Nc2cc(F)c(F)cc2C(=O)O)n(-c2cccnc2)n1.
What is the InChIKey of 4,5-difluoro-2-[(5-methyl-2-pyridin-3-ylpyrazol-3-yl)amino]benzoic acid?
The InChIKey is CTRQQZDTUJHGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O2/c1-9-5-15(22(21-9)10-3-2-4-19-8-10)20-14-7-13(18)12(17)6-11(14)16(23)24/h2-8,20H,1H3,(H,23,24).
What are the key properties of 4,5-difluoro-2-[(5-methyl-2-pyridin-3-ylpyrazol-3-yl)amino]benzoic acid?
4,5-difluoro-2-[(5-methyl-2-pyridin-3-ylpyrazol-3-yl)amino]benzoic acid has a molecular weight of 330.29 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[(5-methyl-2-pyridin-3-ylpyrazol-3-yl)amino]benzoic acid is sourced from PubChem (CID 22320333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).