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

C31H28ClF4N3O5 — CID 134168055

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCOC1(C)CN(C(=O)C2CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C2)C1
InChIInChI=1S/C31H28ClF4N3O5/c1-29(44-2)14-38(15-29)26(40)16-6-9-19-23(13-16)39(37-25(19)18-8-7-17(28(42)43)12-22(18)33)27(41)24-20(4-3-5-21(24)32)30(10-11-30)31(34,35)36/h3-5,7-8,12,16H,6,9-11,13-15H2,1-2H3,(H,42,43)
InChIKeyKQFMDUHFQXEUND-UHFFFAOYSA-N
MW634.03 g/mol
LogP5.68
Rot. Bonds6

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

4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 134168055) has the molecular formula C31H28ClF4N3O5 and a molecular weight of 634.03 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID134168055
Molecular FormulaC31H28ClF4N3O5
Molecular Weight634.03 g/mol
Exact Mass633.17
IUPAC Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCOC1(C)CN(C(=O)C2CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C2)C1
InChIInChI=1S/C31H28ClF4N3O5/c1-29(44-2)14-38(15-29)26(40)16-6-9-19-23(13-16)39(37-25(19)18-8-7-17(28(42)43)12-22(18)33)27(41)24-20(4-3-5-21(24)32)30(10-11-30)31(34,35)36/h3-5,7-8,12,16H,6,9-11,13-15H2,1-2H3,(H,42,43)
InChIKeyKQFMDUHFQXEUND-UHFFFAOYSA-N
XLogP5.68
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.03
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-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-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 134168055) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-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-methoxy-3-methylazetidine-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-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is COC1(C)CN(C(=O)C2CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C2)C1.
What is the InChIKey of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is KQFMDUHFQXEUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF4N3O5/c1-29(44-2)14-38(15-29)26(40)16-6-9-19-23(13-16)39(37-25(19)18-8-7-17(28(42)43)12-22(18)33)27(41)24-20(4-3-5-21(24)32)30(10-11-30)31(34,35)36/h3-5,7-8,12,16H,6,9-11,13-15H2,1-2H3,(H,42,43).
What are the key properties of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 634.03 g/mol, XLogP of 5.68, 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-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 134168055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).