2-fluoro-4-[(4-methyl-3-pyridinyl)carbamoylamino]benzoic acid

C14H12FN3O3 — CID 107796272

IUPAC2-fluoro-4-[(4-methyl-3-pyridinyl)carbamoylamino]benzoic acid
SMILESCc1ccncc1NC(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H12FN3O3/c1-8-4-5-16-7-12(8)18-14(21)17-9-2-3-10(13(19)20)11(15)6-9/h2-7H,1H3,(H,19,20)(H2,17,18,21)
InChIKeyPUSXPLVQBPVIPH-UHFFFAOYSA-N
MW289.27 g/mol
LogP2.87
Rot. Bonds3

About 2-fluoro-4-[(4-methyl-3-pyridinyl)carbamoylamino]benzoic acid

2-fluoro-4-[(4-methyl-3-pyridinyl)carbamoylamino]benzoic acid (PubChem CID 107796272) has the molecular formula C14H12FN3O3 and a molecular weight of 289.27 g/mol. Its IUPAC name is 2-fluoro-4-[(4-methyl-3-pyridinyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(4-methyl-3-pyridinyl)carbamoylamino]benzoic acid
PubChem CID107796272
Molecular FormulaC14H12FN3O3
Molecular Weight289.27 g/mol
Exact Mass289.09
IUPAC Name2-fluoro-4-[(4-methyl-3-pyridinyl)carbamoylamino]benzoic acid
SMILESCc1ccncc1NC(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H12FN3O3/c1-8-4-5-16-7-12(8)18-14(21)17-9-2-3-10(13(19)20)11(15)6-9/h2-7H,1H3,(H,19,20)(H2,17,18,21)
InChIKeyPUSXPLVQBPVIPH-UHFFFAOYSA-N
XLogP2.87
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-bis(4-methyl-3-pyridinyl)urea
CID 86818735
2-fluoro-4-[(1-methylpyrazol-4-yl)carbamoylamino]benzoic acid
CID 107795953
2-fluoro-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid
CID 107589277
2-methyl-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid
CID 107589243
5-[(4-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 63653506
4-[(3-chlorophenyl)carbamoylamino]-2-fluorobenzoic acid
CID 107793077
3,4,5-trifluoro-N-(4-methyl-3-pyridinyl)benzamide
CID 63327399
2-fluoro-4-[(5-hydroxypyridine-3-carbonyl)amino]benzoic acid
CID 107792618
2-fluoro-4-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzoic acid
CID 106700569
2-fluoro-4-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 103791548
5-bromo-2-fluoro-N-(4-methyl-3-pyridinyl)benzamide
CID 63327503
1-ethyl-3-(4-methyl-3-pyridinyl)urea
CID 115776522

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(4-methyl-3-pyridinyl)carbamoylamino]benzoic acid?
The IUPAC name of 2-fluoro-4-[(4-methyl-3-pyridinyl)carbamoylamino]benzoic acid (CID 107796272) is 2-fluoro-4-[(4-methyl-3-pyridinyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(4-methyl-3-pyridinyl)carbamoylamino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(4-methyl-3-pyridinyl)carbamoylamino]benzoic acid is Cc1ccncc1NC(=O)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[(4-methyl-3-pyridinyl)carbamoylamino]benzoic acid?
The InChIKey is PUSXPLVQBPVIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3/c1-8-4-5-16-7-12(8)18-14(21)17-9-2-3-10(13(19)20)11(15)6-9/h2-7H,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-fluoro-4-[(4-methyl-3-pyridinyl)carbamoylamino]benzoic acid?
2-fluoro-4-[(4-methyl-3-pyridinyl)carbamoylamino]benzoic acid has a molecular weight of 289.27 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(4-methyl-3-pyridinyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 107796272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).