4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid

C33H36F3N3O5 — CID 129096845

IUPAC4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1cccc(C2(C(F)(F)F)CC2)c1C(=O)n1nc(C2=CCC(C(=O)O)CC2)c2c1CC(C(=O)N1CCC3(COC3)C1)CC2
InChIInChI=1S/C33H36F3N3O5/c1-19-3-2-4-24(32(11-12-32)33(34,35)36)26(19)29(41)39-25-15-22(28(40)38-14-13-31(16-38)17-44-18-31)9-10-23(25)27(37-39)20-5-7-21(8-6-20)30(42)43/h2-5,21-22H,6-18H2,1H3,(H,42,43)
InChIKeyVCYSKGDWTUHSSF-UHFFFAOYSA-N
MW611.66 g/mol
LogP5.10
Rot. Bonds5

About 4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid

4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 129096845) has the molecular formula C33H36F3N3O5 and a molecular weight of 611.66 g/mol. Its IUPAC name is 4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID129096845
Molecular FormulaC33H36F3N3O5
Molecular Weight611.66 g/mol
Exact Mass611.26
IUPAC Name4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1cccc(C2(C(F)(F)F)CC2)c1C(=O)n1nc(C2=CCC(C(=O)O)CC2)c2c1CC(C(=O)N1CCC3(COC3)C1)CC2
InChIInChI=1S/C33H36F3N3O5/c1-19-3-2-4-24(32(11-12-32)33(34,35)36)26(19)29(41)39-25-15-22(28(40)38-14-13-31(16-38)17-44-18-31)9-10-23(25)27(37-39)20-5-7-21(8-6-20)30(42)43/h2-5,21-22H,6-18H2,1H3,(H,42,43)
InChIKeyVCYSKGDWTUHSSF-UHFFFAOYSA-N
XLogP5.10
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.66
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

4-[(6R)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxypyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 155803058
4-[1-[2-chloro-6-(3,3,3-trifluoropropyl)benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 129096883
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 138625309
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
5-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxypyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 129080895
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 129096186
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
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2S)-2-(hydroxymethyl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 129094875
tert-butyl 4-[(6S)-1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-(3-formylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 155337406
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-imidazol-1-ylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 129094869
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 129096155
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(1-hydroxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 139292289

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 129096845) is 4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is Cc1cccc(C2(C(F)(F)F)CC2)c1C(=O)n1nc(C2=CCC(C(=O)O)CC2)c2c1CC(C(=O)N1CCC3(COC3)C1)CC2.
What is the InChIKey of 4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is VCYSKGDWTUHSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N3O5/c1-19-3-2-4-24(32(11-12-32)33(34,35)36)26(19)29(41)39-25-15-22(28(40)38-14-13-31(16-38)17-44-18-31)9-10-23(25)27(37-39)20-5-7-21(8-6-20)30(42)43/h2-5,21-22H,6-18H2,1H3,(H,42,43).
What are the key properties of 4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 611.66 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-methyl-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 129096845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).