5-[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid

C30H29ClF3N3O3 — CID 159432023

About 5-[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid

5-[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid (PubChem CID 159432023) has the molecular formula C30H29ClF3N3O3 and a molecular weight of 572.03 g/mol. Its IUPAC name is 5-[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid
• PubChem CID: 159432023
• Molecular Formula: C30H29ClF3N3O3
• Molecular Weight: 572.03 g/mol
• Exact Mass: 571.18
• IUPAC Name: 5-[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid
• SMILES: Cc1cc(C(F)(F)F)ccc1-c1cc2cnn(C(CC(C)C)c3ccc(C(=O)CCCC(=O)O)nc3)c2cc1Cl
• InChI: InChI=1S/C30H29ClF3N3O3/c1-17(2)11-26(19-7-10-25(35-15-19)28(38)5-4-6-29(39)40)37-27-14-24(31)23(13-20(27)16-36-37)22-9-8-21(12-18(22)3)30(32,33)34/h7-10,12-17,26H,4-6,11H2,1-3H3,(H,39,40)
• InChIKey: LRCHIYNEZIDCQN-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 85.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.03
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid (CID 159432023) is 5-[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid is Cc1cc(C(F)(F)F)ccc1-c1cc2cnn(C(CC(C)C)c3ccc(C(=O)CCCC(=O)O)nc3)c2cc1Cl.

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

The InChIKey is LRCHIYNEZIDCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N3O3/c1-17(2)11-26(19-7-10-25(35-15-19)28(38)5-4-6-29(39)40)37-27-14-24(31)23(13-20(27)16-36-37)22-9-8-21(12-18(22)3)30(32,33)34/h7-10,12-17,26H,4-6,11H2,1-3H3,(H,39,40).

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

5-[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid has a molecular weight of 572.03 g/mol, XLogP of 8.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid is sourced from PubChem (CID 159432023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).