3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid

C29H28ClF3N4O3 — CID 134304100

About 3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid

3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 134304100) has the molecular formula C29H28ClF3N4O3 and a molecular weight of 573.02 g/mol. Its IUPAC name is 3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid
• PubChem CID: 134304100
• Molecular Formula: C29H28ClF3N4O3
• Molecular Weight: 573.02 g/mol
• Exact Mass: 572.18
• IUPAC Name: 3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid
• SMILES: Cc1cc(C(F)(F)F)ccc1-c1cc2cn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)nc3)nc2cc1Cl
• InChI: InChI=1S/C29H28ClF3N4O3/c1-16(2)10-26(18-4-7-24(35-14-18)28(40)34-9-8-27(38)39)37-15-19-12-22(23(30)13-25(19)36-37)21-6-5-20(11-17(21)3)29(31,32)33/h4-7,11-16,26H,8-10H2,1-3H3,(H,34,40)(H,38,39)
• InChIKey: ULWMJZSUXSNHEG-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.02
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid (CID 134304100) is 3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid is Cc1cc(C(F)(F)F)ccc1-c1cc2cn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)nc3)nc2cc1Cl.

What is the InChIKey of 3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid?

The InChIKey is ULWMJZSUXSNHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O3/c1-16(2)10-26(18-4-7-24(35-14-18)28(40)34-9-8-27(38)39)37-15-19-12-22(23(30)13-25(19)36-37)21-6-5-20(11-17(21)3)29(31,32)33/h4-7,11-16,26H,8-10H2,1-3H3,(H,34,40)(H,38,39).

What are the key properties of 3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid?

3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 573.02 g/mol, XLogP of 6.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 134304100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).