2-[1-[(1S)-1-cyclopropylethyl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid

C26H23F4N3O3 — CID 135150999

IUPAC2-[1-[(1S)-1-cyclopropylethyl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESC[C@@H](C1CC1)n1cc(-c2ccc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1
InChIInChI=1S/C26H23F4N3O3/c1-14(15-2-3-15)33-13-16(12-31-33)19-6-5-18(11-20(19)23(34)35)32-24(36)25(8-9-25)21-7-4-17(10-22(21)27)26(28,29)30/h4-7,10-15H,2-3,8-9H2,1H3,(H,32,36)(H,34,35)/t14-/m0/s1
InChIKeyFAWYZGHAODSGMT-AWEZNQCLSA-N
MW501.48 g/mol
LogP6.05
Rot. Bonds7

About 2-[1-[(1S)-1-cyclopropylethyl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid

2-[1-[(1S)-1-cyclopropylethyl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid (PubChem CID 135150999) has the molecular formula C26H23F4N3O3 and a molecular weight of 501.48 g/mol. Its IUPAC name is 2-[1-[(1S)-1-cyclopropylethyl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[1-[(1S)-1-cyclopropylethyl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
PubChem CID135150999
Molecular FormulaC26H23F4N3O3
Molecular Weight501.48 g/mol
Exact Mass501.17
IUPAC Name2-[1-[(1S)-1-cyclopropylethyl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESC[C@@H](C1CC1)n1cc(-c2ccc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1
InChIInChI=1S/C26H23F4N3O3/c1-14(15-2-3-15)33-13-16(12-31-33)19-6-5-18(11-20(19)23(34)35)32-24(36)25(8-9-25)21-7-4-17(10-22(21)27)26(28,29)30/h4-7,10-15H,2-3,8-9H2,1H3,(H,32,36)(H,34,35)/t14-/m0/s1
InChIKeyFAWYZGHAODSGMT-AWEZNQCLSA-N
XLogP6.05
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.48
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 135175770
2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 135150679
potassium 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 171476178
methyl 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 166919347
2-(1-amino-3-cyclobutyliminoprop-1-en-2-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 174033448
2-[6-(difluoromethyl)-3-pyridinyl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 135175626
methyl 2-(1-ethylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 135175717
N-[4-(4-ethylpyrazol-1-yl)-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 135151013
methyl 5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-(1-propylpyrazol-4-yl)benzoate
CID 135176320
1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-(piperidine-1-carbonyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 138679694
N-(cyclohexylmethyl)-4-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-methyl-2-(2H-tetrazol-5-yl)benzamide
CID 138679707
methyl 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate
CID 167343171

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1S)-1-cyclopropylethyl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The IUPAC name of 2-[1-[(1S)-1-cyclopropylethyl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid (CID 135150999) is 2-[1-[(1S)-1-cyclopropylethyl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[1-[(1S)-1-cyclopropylethyl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The canonical SMILES for 2-[1-[(1S)-1-cyclopropylethyl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid is C[C@@H](C1CC1)n1cc(-c2ccc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1.
What is the InChIKey of 2-[1-[(1S)-1-cyclopropylethyl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The InChIKey is FAWYZGHAODSGMT-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H23F4N3O3/c1-14(15-2-3-15)33-13-16(12-31-33)19-6-5-18(11-20(19)23(34)35)32-24(36)25(8-9-25)21-7-4-17(10-22(21)27)26(28,29)30/h4-7,10-15H,2-3,8-9H2,1H3,(H,32,36)(H,34,35)/t14-/m0/s1.
What are the key properties of 2-[1-[(1S)-1-cyclopropylethyl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
2-[1-[(1S)-1-cyclopropylethyl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid has a molecular weight of 501.48 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1S)-1-cyclopropylethyl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 135150999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).