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

C31H33ClF3N3O5 — CID 129096180

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]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)cccc4C4(C(F)(F)F)CC4)c3C2)C1
InChIInChI=1S/C31H33ClF3N3O5/c1-29(43-2)15-37(16-29)26(39)19-10-11-20-23(14-19)38(36-25(20)17-6-8-18(9-7-17)28(41)42)27(40)24-21(4-3-5-22(24)32)30(12-13-30)31(33,34)35/h3-6,18-19H,7-16H2,1-2H3,(H,41,42)
InChIKeyADNUHMCTSHLOCW-UHFFFAOYSA-N
MW620.07 g/mol
LogP5.44
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]cyclohex-3-ene-1-carboxylic acid

4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 129096180) has the molecular formula C31H33ClF3N3O5 and a molecular weight of 620.07 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]cyclohex-3-ene-1-carboxylic 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]cyclohex-3-ene-1-carboxylic acid
PubChem CID129096180
Molecular FormulaC31H33ClF3N3O5
Molecular Weight620.07 g/mol
Exact Mass619.21
IUPAC Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]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)cccc4C4(C(F)(F)F)CC4)c3C2)C1
InChIInChI=1S/C31H33ClF3N3O5/c1-29(43-2)15-37(16-29)26(39)19-10-11-20-23(14-19)38(36-25(20)17-6-8-18(9-7-17)28(41)42)27(40)24-21(4-3-5-22(24)32)30(12-13-30)31(33,34)35/h3-6,18-19H,7-16H2,1-2H3,(H,41,42)
InChIKeyADNUHMCTSHLOCW-UHFFFAOYSA-N
XLogP5.44
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.07
LogP ≤ 55.44
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]cyclohex-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-(trifluoromethyl)cyclopropyl]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-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 129096180) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]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-[1-(trifluoromethyl)cyclopropyl]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-[1-(trifluoromethyl)cyclopropyl]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)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]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ADNUHMCTSHLOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF3N3O5/c1-29(43-2)15-37(16-29)26(39)19-10-11-20-23(14-19)38(36-25(20)17-6-8-18(9-7-17)28(41)42)27(40)24-21(4-3-5-22(24)32)30(12-13-30)31(33,34)35/h3-6,18-19H,7-16H2,1-2H3,(H,41,42).
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]cyclohex-3-ene-1-carboxylic acid?
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]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 620.07 g/mol, XLogP of 5.44, 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]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 129096180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).