4-[1-[2-chloro-6-(1-cyclopropyl-2,2-difluoroethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

C31H29ClF3N3O5 — CID 155365910

About 4-[1-[2-chloro-6-(1-cyclopropyl-2,2-difluoroethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-(1-cyclopropyl-2,2-difluoroethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 155365910) has the molecular formula C31H29ClF3N3O5 and a molecular weight of 616.04 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(1-cyclopropyl-2,2-difluoroethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[1-[2-chloro-6-(1-cyclopropyl-2,2-difluoroethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
• PubChem CID: 155365910
• Molecular Formula: C31H29ClF3N3O5
• Molecular Weight: 616.04 g/mol
• Exact Mass: 615.17
• IUPAC Name: 4-[1-[2-chloro-6-(1-cyclopropyl-2,2-difluoroethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
• SMILES: COC1CN(C(=O)C2CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C(C(F)F)C4CC4)c3C2)C1
• InChI: InChI=1S/C31H29ClF3N3O5/c1-43-18-13-37(14-18)29(39)16-7-10-20-24(12-16)38(36-27(20)19-9-8-17(31(41)42)11-23(19)33)30(40)26-21(3-2-4-22(26)32)25(28(34)35)15-5-6-15/h2-4,8-9,11,15-16,18,25,28H,5-7,10,12-14H2,1H3,(H,41,42)
• InChIKey: QFMICYDGWWVMTR-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.04
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(1-cyclopropyl-2,2-difluoroethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?

The IUPAC name of 4-[1-[2-chloro-6-(1-cyclopropyl-2,2-difluoroethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 155365910) is 4-[1-[2-chloro-6-(1-cyclopropyl-2,2-difluoroethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.

What is the SMILES notation for 4-[1-[2-chloro-6-(1-cyclopropyl-2,2-difluoroethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?

The canonical SMILES for 4-[1-[2-chloro-6-(1-cyclopropyl-2,2-difluoroethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is COC1CN(C(=O)C2CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C(C(F)F)C4CC4)c3C2)C1.

What is the InChIKey of 4-[1-[2-chloro-6-(1-cyclopropyl-2,2-difluoroethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?

The InChIKey is QFMICYDGWWVMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF3N3O5/c1-43-18-13-37(14-18)29(39)16-7-10-20-24(12-16)38(36-27(20)19-9-8-17(31(41)42)11-23(19)33)30(40)26-21(3-2-4-22(26)32)25(28(34)35)15-5-6-15/h2-4,8-9,11,15-16,18,25,28H,5-7,10,12-14H2,1H3,(H,41,42).

What are the key properties of 4-[1-[2-chloro-6-(1-cyclopropyl-2,2-difluoroethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?

4-[1-[2-chloro-6-(1-cyclopropyl-2,2-difluoroethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 616.04 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-chloro-6-(1-cyclopropyl-2,2-difluoroethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 155365910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).