4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid

C31H34ClF2N3O5 — CID 129096194

IUPAC4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
SMILESCOC1CN(C(=O)C2CCc3c(C4=CCC(C)(C(=O)O)CC4)nn(C(=O)c4c(Cl)cccc4C4(C(F)F)CC4)c3C2)C1
InChIInChI=1S/C31H34ClF2N3O5/c1-30(29(40)41)10-8-17(9-11-30)25-20-7-6-18(26(38)36-15-19(16-36)42-2)14-23(20)37(35-25)27(39)24-21(4-3-5-22(24)32)31(12-13-31)28(33)34/h3-5,8,18-19,28H,6-7,9-16H2,1-2H3,(H,40,41)
InChIKeyUYKNWUYMCKKENK-UHFFFAOYSA-N
MW602.08 g/mol
LogP5.14
Rot. Bonds7

About 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid

4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 129096194) has the molecular formula C31H34ClF2N3O5 and a molecular weight of 602.08 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID129096194
Molecular FormulaC31H34ClF2N3O5
Molecular Weight602.08 g/mol
Exact Mass601.22
IUPAC Name4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
SMILESCOC1CN(C(=O)C2CCc3c(C4=CCC(C)(C(=O)O)CC4)nn(C(=O)c4c(Cl)cccc4C4(C(F)F)CC4)c3C2)C1
InChIInChI=1S/C31H34ClF2N3O5/c1-30(29(40)41)10-8-17(9-11-30)25-20-7-6-18(26(38)36-15-19(16-36)42-2)14-23(20)37(35-25)27(39)24-21(4-3-5-22(24)32)31(12-13-31)28(33)34/h3-5,8,18-19,28H,6-7,9-16H2,1-2H3,(H,40,41)
InChIKeyUYKNWUYMCKKENK-UHFFFAOYSA-N
XLogP5.14
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.08
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid (CID 129096194) is 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid is COC1CN(C(=O)C2CCc3c(C4=CCC(C)(C(=O)O)CC4)nn(C(=O)c4c(Cl)cccc4C4(C(F)F)CC4)c3C2)C1.
What is the InChIKey of 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is UYKNWUYMCKKENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF2N3O5/c1-30(29(40)41)10-8-17(9-11-30)25-20-7-6-18(26(38)36-15-19(16-36)42-2)14-23(20)37(35-25)27(39)24-21(4-3-5-22(24)32)31(12-13-31)28(33)34/h3-5,8,18-19,28H,6-7,9-16H2,1-2H3,(H,40,41).
What are the key properties of 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?
4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 602.08 g/mol, XLogP of 5.14, 7 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-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 129096194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).