3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid

C28H26ClF3N4O3 — CID 134304194

IUPAC3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)nc1)n1ncc2cc(-c3ccc(C(F)(F)F)cc3Cl)ccc21
InChIInChI=1S/C28H26ClF3N4O3/c1-16(2)11-25(18-3-7-23(34-14-18)27(39)33-10-9-26(37)38)36-24-8-4-17(12-19(24)15-35-36)21-6-5-20(13-22(21)29)28(30,31)32/h3-8,12-16,25H,9-11H2,1-2H3,(H,33,39)(H,37,38)
InChIKeyKHUNISZLEGDLDZ-UHFFFAOYSA-N
MW558.99 g/mol
LogP6.61
Rot. Bonds9

About 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid

3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 134304194) has the molecular formula C28H26ClF3N4O3 and a molecular weight of 558.99 g/mol. Its IUPAC name is 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID134304194
Molecular FormulaC28H26ClF3N4O3
Molecular Weight558.99 g/mol
Exact Mass558.16
IUPAC Name3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)nc1)n1ncc2cc(-c3ccc(C(F)(F)F)cc3Cl)ccc21
InChIInChI=1S/C28H26ClF3N4O3/c1-16(2)11-25(18-3-7-23(34-14-18)27(39)33-10-9-26(37)38)36-24-8-4-17(12-19(24)15-35-36)21-6-5-20(13-22(21)29)28(30,31)32/h3-8,12-16,25H,9-11H2,1-2H3,(H,33,39)(H,37,38)
InChIKeyKHUNISZLEGDLDZ-UHFFFAOYSA-N
XLogP6.61
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.99
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid (CID 134304194) is 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid is CC(C)CC(c1ccc(C(=O)NCCC(=O)O)nc1)n1ncc2cc(-c3ccc(C(F)(F)F)cc3Cl)ccc21.
What is the InChIKey of 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is KHUNISZLEGDLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O3/c1-16(2)11-25(18-3-7-23(34-14-18)27(39)33-10-9-26(37)38)36-24-8-4-17(12-19(24)15-35-36)21-6-5-20(13-22(21)29)28(30,31)32/h3-8,12-16,25H,9-11H2,1-2H3,(H,33,39)(H,37,38).
What are the key properties of 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 558.99 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 134304194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).