1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid

C30H34ClFN2O5 — CID 135365397

About 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid

1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid (PubChem CID 135365397) has the molecular formula C30H34ClFN2O5 and a molecular weight of 557.06 g/mol. Its IUPAC name is 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid
• PubChem CID: 135365397
• Molecular Formula: C30H34ClFN2O5
• Molecular Weight: 557.06 g/mol
• Exact Mass: 556.21
• IUPAC Name: 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid
• SMILES: CC(C)(C)OC(=O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3(F)CCC3)c3c2CCC(C(=O)O)C3)CC1
• InChI: InChI=1S/C30H34ClFN2O5/c1-29(2,3)39-28(38)18-10-8-17(9-11-18)25-20-13-12-19(27(36)37)16-23(20)34(33-25)26(35)24-21(6-4-7-22(24)31)30(32)14-5-15-30/h4,6-8,18-19H,5,9-16H2,1-3H3,(H,36,37)
• InChIKey: ZXGGLCRWMZTKDQ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 98.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.06
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid?

The IUPAC name of 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid (CID 135365397) is 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid.

What is the SMILES notation for 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid?

The canonical SMILES for 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid is CC(C)(C)OC(=O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3(F)CCC3)c3c2CCC(C(=O)O)C3)CC1.

What is the InChIKey of 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid?

The InChIKey is ZXGGLCRWMZTKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN2O5/c1-29(2,3)39-28(38)18-10-8-17(9-11-18)25-20-13-12-19(27(36)37)16-23(20)34(33-25)26(35)24-21(6-4-7-22(24)31)30(32)14-5-15-30/h4,6-8,18-19H,5,9-16H2,1-3H3,(H,36,37).

What are the key properties of 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid?

1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid has a molecular weight of 557.06 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid is sourced from PubChem (CID 135365397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).