2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-methylbenzoic acid

C26H23F4N3O3 — CID 135150682

IUPAC2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-methylbenzoic acid
SMILESCc1cc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)cc(C(=O)O)c1-c1cnn(C2CCC2)c1
InChIInChI=1S/C26H23F4N3O3/c1-14-9-17(11-19(23(34)35)22(14)15-12-31-33(13-15)18-3-2-4-18)32-24(36)25(7-8-25)20-6-5-16(10-21(20)27)26(28,29)30/h5-6,9-13,18H,2-4,7-8H2,1H3,(H,32,36)(H,34,35)
InChIKeyAJWVHJYOBHSPFW-UHFFFAOYSA-N
MW501.48 g/mol
LogP6.11
Rot. Bonds6

About 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-methylbenzoic acid

2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-methylbenzoic acid (PubChem CID 135150682) has the molecular formula C26H23F4N3O3 and a molecular weight of 501.48 g/mol. Its IUPAC name is 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-methylbenzoic acid
PubChem CID135150682
Molecular FormulaC26H23F4N3O3
Molecular Weight501.48 g/mol
Exact Mass501.17
IUPAC Name2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-methylbenzoic acid
SMILESCc1cc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)cc(C(=O)O)c1-c1cnn(C2CCC2)c1
InChIInChI=1S/C26H23F4N3O3/c1-14-9-17(11-19(23(34)35)22(14)15-12-31-33(13-15)18-3-2-4-18)32-24(36)25(7-8-25)20-6-5-16(10-21(20)27)26(28,29)30/h5-6,9-13,18H,2-4,7-8H2,1H3,(H,32,36)(H,34,35)
InChIKeyAJWVHJYOBHSPFW-UHFFFAOYSA-N
XLogP6.11
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.48
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-methylbenzoic acid?
The IUPAC name of 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-methylbenzoic acid (CID 135150682) is 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-methylbenzoic acid?
The canonical SMILES for 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-methylbenzoic acid is Cc1cc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)cc(C(=O)O)c1-c1cnn(C2CCC2)c1.
What is the InChIKey of 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-methylbenzoic acid?
The InChIKey is AJWVHJYOBHSPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3O3/c1-14-9-17(11-19(23(34)35)22(14)15-12-31-33(13-15)18-3-2-4-18)32-24(36)25(7-8-25)20-6-5-16(10-21(20)27)26(28,29)30/h5-6,9-13,18H,2-4,7-8H2,1H3,(H,32,36)(H,34,35).
What are the key properties of 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-methylbenzoic acid?
2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-methylbenzoic acid has a molecular weight of 501.48 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 135150682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).