2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid

C25H23F4N3O4 — CID 135150679

IUPAC2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESCC[C@@H](C)n1cc(-c2ccc(NC(=O)C3(c4ccc(OC(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1
InChIInChI=1S/C25H23F4N3O4/c1-3-14(2)32-13-15(12-30-32)18-6-4-16(10-19(18)22(33)34)31-23(35)24(8-9-24)20-7-5-17(11-21(20)26)36-25(27,28)29/h4-7,10-14H,3,8-9H2,1-2H3,(H,31,35)(H,33,34)/t14-/m1/s1
InChIKeyWPNCYDCPXAFTAG-CQSZACIVSA-N
MW505.47 g/mol
LogP5.93
Rot. Bonds8

About 2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid

2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid (PubChem CID 135150679) has the molecular formula C25H23F4N3O4 and a molecular weight of 505.47 g/mol. Its IUPAC name is 2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
PubChem CID135150679
Molecular FormulaC25H23F4N3O4
Molecular Weight505.47 g/mol
Exact Mass505.16
IUPAC Name2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESCC[C@@H](C)n1cc(-c2ccc(NC(=O)C3(c4ccc(OC(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1
InChIInChI=1S/C25H23F4N3O4/c1-3-14(2)32-13-15(12-30-32)18-6-4-16(10-19(18)22(33)34)31-23(35)24(8-9-24)20-7-5-17(11-21(20)26)36-25(27,28)29/h4-7,10-14H,3,8-9H2,1-2H3,(H,31,35)(H,33,34)/t14-/m1/s1
InChIKeyWPNCYDCPXAFTAG-CQSZACIVSA-N
XLogP5.93
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.47
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(1-ethylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 135175717
methyl 5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-(1-propylpyrazol-4-yl)benzoate
CID 135176320
2-[6-(difluoromethyl)-3-pyridinyl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 135175626
2-[1-[(1S)-1-cyclopropylethyl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 135150999
methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 135175770
ethyl 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 166919263
benzoic acid;2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 160930637
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
N-[4-(4-ethylpyrazol-1-yl)-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 135151013
2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethoxy)aniline
CID 171391053
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-[(2R)-butan-2-yl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The IUPAC name of 2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid (CID 135150679) is 2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The canonical SMILES for 2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid is CC[C@@H](C)n1cc(-c2ccc(NC(=O)C3(c4ccc(OC(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1.
What is the InChIKey of 2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The InChIKey is WPNCYDCPXAFTAG-CQSZACIVSA-N. The full InChI is InChI=1S/C25H23F4N3O4/c1-3-14(2)32-13-15(12-30-32)18-6-4-16(10-19(18)22(33)34)31-23(35)24(8-9-24)20-7-5-17(11-21(20)26)36-25(27,28)29/h4-7,10-14H,3,8-9H2,1-2H3,(H,31,35)(H,33,34)/t14-/m1/s1.
What are the key properties of 2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid has a molecular weight of 505.47 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 135150679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).