2-(1-cyclobutyl-3-fluoropyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid

C25H20F5N3O3 — CID 135150663

IUPAC2-(1-cyclobutyl-3-fluoropyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)ccc1-c1cn(C2CCC2)nc1F
InChIInChI=1S/C25H20F5N3O3/c26-20-10-13(25(28,29)30)4-7-19(20)24(8-9-24)23(36)31-14-5-6-16(17(11-14)22(34)35)18-12-33(32-21(18)27)15-2-1-3-15/h4-7,10-12,15H,1-3,8-9H2,(H,31,36)(H,34,35)
InChIKeyZWELQKMKGRLXGD-UHFFFAOYSA-N
MW505.44 g/mol
LogP5.94
Rot. Bonds6

About 2-(1-cyclobutyl-3-fluoropyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid

2-(1-cyclobutyl-3-fluoropyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid (PubChem CID 135150663) has the molecular formula C25H20F5N3O3 and a molecular weight of 505.44 g/mol. Its IUPAC name is 2-(1-cyclobutyl-3-fluoropyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-(1-cyclobutyl-3-fluoropyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
PubChem CID135150663
Molecular FormulaC25H20F5N3O3
Molecular Weight505.44 g/mol
Exact Mass505.14
IUPAC Name2-(1-cyclobutyl-3-fluoropyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)ccc1-c1cn(C2CCC2)nc1F
InChIInChI=1S/C25H20F5N3O3/c26-20-10-13(25(28,29)30)4-7-19(20)24(8-9-24)23(36)31-14-5-6-16(17(11-14)22(34)35)18-12-33(32-21(18)27)15-2-1-3-15/h4-7,10-12,15H,1-3,8-9H2,(H,31,36)(H,34,35)
InChIKeyZWELQKMKGRLXGD-UHFFFAOYSA-N
XLogP5.94
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.44
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclobutyl-3-fluoropyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The IUPAC name of 2-(1-cyclobutyl-3-fluoropyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid (CID 135150663) is 2-(1-cyclobutyl-3-fluoropyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 2-(1-cyclobutyl-3-fluoropyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The canonical SMILES for 2-(1-cyclobutyl-3-fluoropyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid is O=C(O)c1cc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)ccc1-c1cn(C2CCC2)nc1F.
What is the InChIKey of 2-(1-cyclobutyl-3-fluoropyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The InChIKey is ZWELQKMKGRLXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N3O3/c26-20-10-13(25(28,29)30)4-7-19(20)24(8-9-24)23(36)31-14-5-6-16(17(11-14)22(34)35)18-12-33(32-21(18)27)15-2-1-3-15/h4-7,10-12,15H,1-3,8-9H2,(H,31,36)(H,34,35).
What are the key properties of 2-(1-cyclobutyl-3-fluoropyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
2-(1-cyclobutyl-3-fluoropyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid has a molecular weight of 505.44 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclobutyl-3-fluoropyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 135150663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).