4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid

C31H33ClF2N4O4 — CID 129095546

About 4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid

4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 129095546) has the molecular formula C31H33ClF2N4O4 and a molecular weight of 599.08 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 129095546
• Molecular Formula: C31H33ClF2N4O4
• Molecular Weight: 599.08 g/mol
• Exact Mass: 598.22
• IUPAC Name: 4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
• SMILES: O=C(O)C1CC=C(c2nn(C(=O)c3c(C4CC4)ccc(F)c3Cl)c3c2CCC(C(=O)N2CC(N4CC(F)C4)C2)C3)CC1
• InChI: InChI=1S/C31H33ClF2N4O4/c32-27-24(34)10-9-22(16-1-2-16)26(27)30(40)38-25-11-19(29(39)37-14-21(15-37)36-12-20(33)13-36)7-8-23(25)28(35-38)17-3-5-18(6-4-17)31(41)42/h3,9-10,16,18-21H,1-2,4-8,11-15H2,(H,41,42)
• InChIKey: UQZYXWRKUCWMJO-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 95.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.08
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 129095546) is 4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=C(c2nn(C(=O)c3c(C4CC4)ccc(F)c3Cl)c3c2CCC(C(=O)N2CC(N4CC(F)C4)C2)C3)CC1.

What is the InChIKey of 4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is UQZYXWRKUCWMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF2N4O4/c32-27-24(34)10-9-22(16-1-2-16)26(27)30(40)38-25-11-19(29(39)37-14-21(15-37)36-12-20(33)13-36)7-8-23(25)28(35-38)17-3-5-18(6-4-17)31(41)42/h3,9-10,16,18-21H,1-2,4-8,11-15H2,(H,41,42).

What are the key properties of 4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?

4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 599.08 g/mol, XLogP of 4.48, 6 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-cyclopropyl-3-fluorobenzoyl)-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 129095546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).