4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid

C26H22ClF2N3O4 — CID 118215988

About 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid

4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 118215988) has the molecular formula C26H22ClF2N3O4 and a molecular weight of 513.93 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 118215988
• Molecular Formula: C26H22ClF2N3O4
• Molecular Weight: 513.93 g/mol
• Exact Mass: 513.13
• IUPAC Name: 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
• SMILES: Cc1cccc(Cl)c1C(=O)n1nc(C2=CCC(C(=O)O)CC2)c2ccc(C(=O)N3CC(F)(F)C3)cc21
• InChI: InChI=1S/C26H22ClF2N3O4/c1-14-3-2-4-19(27)21(14)24(34)32-20-11-17(23(33)31-12-26(28,29)13-31)9-10-18(20)22(30-32)15-5-7-16(8-6-15)25(35)36/h2-5,9-11,16H,6-8,12-13H2,1H3,(H,35,36)
• InChIKey: RPUVLRPCCBGAPW-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.93
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 118215988) is 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid is Cc1cccc(Cl)c1C(=O)n1nc(C2=CCC(C(=O)O)CC2)c2ccc(C(=O)N3CC(F)(F)C3)cc21.

What is the InChIKey of 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is RPUVLRPCCBGAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N3O4/c1-14-3-2-4-19(27)21(14)24(34)32-20-11-17(23(33)31-12-26(28,29)13-31)9-10-18(20)22(30-32)15-5-7-16(8-6-15)25(35)36/h2-5,9-11,16H,6-8,12-13H2,1H3,(H,35,36).

What are the key properties of 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid?

4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 513.93 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 118215988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).