4-fluoro-3-[[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]benzoic acid

C15H14FN3O3 — CID 138054801

IUPAC4-fluoro-3-[[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]benzoic acid
SMILESCn1cncc1[C@@H]1C[C@H]1C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H14FN3O3/c1-19-7-17-6-13(19)9-5-10(9)14(20)18-12-4-8(15(21)22)2-3-11(12)16/h2-4,6-7,9-10H,5H2,1H3,(H,18,20)(H,21,22)/t9-,10-/m1/s1
InChIKeyHHVITJJALOXMQJ-NXEZZACHSA-N
MW303.29 g/mol
LogP2.00
Rot. Bonds4

About 4-fluoro-3-[[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]benzoic acid

4-fluoro-3-[[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]benzoic acid (PubChem CID 138054801) has the molecular formula C15H14FN3O3 and a molecular weight of 303.29 g/mol. Its IUPAC name is 4-fluoro-3-[[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]benzoic acid
PubChem CID138054801
Molecular FormulaC15H14FN3O3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC Name4-fluoro-3-[[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]benzoic acid
SMILESCn1cncc1[C@@H]1C[C@H]1C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H14FN3O3/c1-19-7-17-6-13(19)9-5-10(9)14(20)18-12-4-8(15(21)22)2-3-11(12)16/h2-4,6-7,9-10H,5H2,1H3,(H,18,20)(H,21,22)/t9-,10-/m1/s1
InChIKeyHHVITJJALOXMQJ-NXEZZACHSA-N
XLogP2.00
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-3-[[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]benzoic acid with MolForge

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Related Compounds

trans-(1R,2R)-2-(3-methylimidazol-4-yl)-N-[6-(trifluoromethylsulfanyl)-3-pyridinyl]cyclopropane-1-carboxamide
CID 167847262
trans-(1R,2R)-2-(3-methylimidazol-4-yl)-N-(2H-triazol-4-yl)cyclopropane-1-carboxamide
CID 167958471
3-[(2-aminocyclohexanecarbonyl)amino]-4-fluorobenzoic acid
CID 64823949
4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid
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4-fluoro-3-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855570
4-fluoro-3-[(4-fluoro-3-methylbenzoyl)amino]benzoic acid
CID 63209943
3-[(4-ethylpiperidine-2-carbonyl)amino]-4-fluorobenzoic acid
CID 114428301
4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 75516525
4-fluoro-3-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 107067490
4-bromo-3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid
CID 114003854
cis-(1S,2R)-N-(2,5-difluorophenyl)-2-methylcyclopropane-1-carboxamide
CID 841868
3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-fluorobenzoic acid
CID 129414607

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]benzoic acid?
The IUPAC name of 4-fluoro-3-[[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]benzoic acid (CID 138054801) is 4-fluoro-3-[[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]benzoic acid is Cn1cncc1[C@@H]1C[C@H]1C(=O)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]benzoic acid?
The InChIKey is HHVITJJALOXMQJ-NXEZZACHSA-N. The full InChI is InChI=1S/C15H14FN3O3/c1-19-7-17-6-13(19)9-5-10(9)14(20)18-12-4-8(15(21)22)2-3-11(12)16/h2-4,6-7,9-10H,5H2,1H3,(H,18,20)(H,21,22)/t9-,10-/m1/s1.
What are the key properties of 4-fluoro-3-[[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]benzoic acid?
4-fluoro-3-[[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]benzoic acid has a molecular weight of 303.29 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 138054801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).