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

C29H24ClF4N3O5 — CID 134168063

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

4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 134168063) has the molecular formula C29H24ClF4N3O5 and a molecular weight of 605.97 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
• PubChem CID: 134168063
• Molecular Formula: C29H24ClF4N3O5
• Molecular Weight: 605.97 g/mol
• Exact Mass: 605.13
• IUPAC Name: 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
• SMILES: O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCC(C(=O)N2CC(O)C2)C3)c(F)c1
• InChI: InChI=1S/C29H24ClF4N3O5/c30-20-3-1-2-19(28(8-9-28)29(32,33)34)23(20)26(40)37-22-11-14(25(39)36-12-16(38)13-36)4-7-18(22)24(35-37)17-6-5-15(27(41)42)10-21(17)31/h1-3,5-6,10,14,16,38H,4,7-9,11-13H2,(H,41,42)
• InChIKey: DCNGQFJUAZAGPU-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 112.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.97
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 134168063) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.

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

The canonical SMILES for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCC(C(=O)N2CC(O)C2)C3)c(F)c1.

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

The InChIKey is DCNGQFJUAZAGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF4N3O5/c30-20-3-1-2-19(28(8-9-28)29(32,33)34)23(20)26(40)37-22-11-14(25(39)36-12-16(38)13-36)4-7-18(22)24(35-37)17-6-5-15(27(41)42)10-21(17)31/h1-3,5-6,10,14,16,38H,4,7-9,11-13H2,(H,41,42).

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

4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 605.97 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 134168063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).