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

C30H33ClF3N3O5 — CID 129096883

IUPAC4-[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
SMILESCOC1(C)CN(C(=O)C2CCc3c(C4=CCC(C(=O)O)CC4)nn(C(=O)c4c(Cl)cccc4CCC(F)(F)F)c3C2)C1
InChIInChI=1S/C30H33ClF3N3O5/c1-29(42-2)15-36(16-29)26(38)20-10-11-21-23(14-20)37(35-25(21)18-6-8-19(9-7-18)28(40)41)27(39)24-17(4-3-5-22(24)31)12-13-30(32,33)34/h3-6,19-20H,7-16H2,1-2H3,(H,40,41)
InChIKeyABQNVGKMYJYFTB-UHFFFAOYSA-N
MW608.06 g/mol
LogP5.34
Rot. Bonds7

About 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

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 (PubChem CID 129096883) has the molecular formula C30H33ClF3N3O5 and a molecular weight of 608.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID129096883
Molecular FormulaC30H33ClF3N3O5
Molecular Weight608.06 g/mol
Exact Mass607.21
IUPAC Name4-[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
SMILESCOC1(C)CN(C(=O)C2CCc3c(C4=CCC(C(=O)O)CC4)nn(C(=O)c4c(Cl)cccc4CCC(F)(F)F)c3C2)C1
InChIInChI=1S/C30H33ClF3N3O5/c1-29(42-2)15-36(16-29)26(38)20-10-11-21-23(14-20)37(35-25(21)18-6-8-19(9-7-18)28(40)41)27(39)24-17(4-3-5-22(24)31)12-13-30(32,33)34/h3-6,19-20H,7-16H2,1-2H3,(H,40,41)
InChIKeyABQNVGKMYJYFTB-UHFFFAOYSA-N
XLogP5.34
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.06
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-cyclopropyl-3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 129096134
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-[(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-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
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
(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid
CID 135362036
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
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-(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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1(C)CN(C(=O)C2CCc3c(C4=CCC(C(=O)O)CC4)nn(C(=O)c4c(Cl)cccc4CCC(F)(F)F)c3C2)C1.
What is the InChIKey of 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?
The InChIKey is ABQNVGKMYJYFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3N3O5/c1-29(42-2)15-36(16-29)26(38)20-10-11-21-23(14-20)37(35-25(21)18-6-8-19(9-7-18)28(40)41)27(39)24-17(4-3-5-22(24)31)12-13-30(32,33)34/h3-6,19-20H,7-16H2,1-2H3,(H,40,41).
What are the key properties of 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?
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 has a molecular weight of 608.06 g/mol, XLogP of 5.34, 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-(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 is sourced from PubChem (CID 129096883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).