2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid

C25H22F5N3O3 — CID 135150664

IUPAC2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESCC[C@@H](C)n1cc(-c2c(F)cc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1
InChIInChI=1S/C25H22F5N3O3/c1-3-13(2)33-12-14(11-31-33)21-17(22(34)35)9-16(10-20(21)27)32-23(36)24(6-7-24)18-5-4-15(8-19(18)26)25(28,29)30/h4-5,8-13H,3,6-7H2,1-2H3,(H,32,36)(H,34,35)/t13-/m1/s1
InChIKeyXFXYENQELKDRBM-CYBMUJFWSA-N
MW507.46 g/mol
LogP6.19
Rot. Bonds7

About 2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid

2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid (PubChem CID 135150664) has the molecular formula C25H22F5N3O3 and a molecular weight of 507.46 g/mol. Its IUPAC name is 2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
PubChem CID135150664
Molecular FormulaC25H22F5N3O3
Molecular Weight507.46 g/mol
Exact Mass507.16
IUPAC Name2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESCC[C@@H](C)n1cc(-c2c(F)cc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1
InChIInChI=1S/C25H22F5N3O3/c1-3-13(2)33-12-14(11-31-33)21-17(22(34)35)9-16(10-20(21)27)32-23(36)24(6-7-24)18-5-4-15(8-19(18)26)25(28,29)30/h4-5,8-13H,3,6-7H2,1-2H3,(H,32,36)(H,34,35)/t13-/m1/s1
InChIKeyXFXYENQELKDRBM-CYBMUJFWSA-N
XLogP6.19
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.46
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The IUPAC name of 2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid (CID 135150664) is 2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The canonical SMILES for 2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid is CC[C@@H](C)n1cc(-c2c(F)cc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1.
What is the InChIKey of 2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The InChIKey is XFXYENQELKDRBM-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H22F5N3O3/c1-3-13(2)33-12-14(11-31-33)21-17(22(34)35)9-16(10-20(21)27)32-23(36)24(6-7-24)18-5-4-15(8-19(18)26)25(28,29)30/h4-5,8-13H,3,6-7H2,1-2H3,(H,32,36)(H,34,35)/t13-/m1/s1.
What are the key properties of 2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid has a molecular weight of 507.46 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 135150664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).