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

C29H29ClF3N3O5 — CID 129096185

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCC(C(=O)N2CC(O)C2)C3)CC1
InChIInChI=1S/C29H29ClF3N3O5/c30-21-3-1-2-20(28(10-11-28)29(31,32)33)23(21)26(39)36-22-12-17(25(38)35-13-18(37)14-35)8-9-19(22)24(34-36)15-4-6-16(7-5-15)27(40)41/h1-4,16-18,37H,5-14H2,(H,40,41)
InChIKeyABKDPJYLDMZBHF-UHFFFAOYSA-N
MW592.01 g/mol
LogP4.39
Rot. Bonds5

About 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-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-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 129096185) has the molecular formula C29H29ClF3N3O5 and a molecular weight of 592.01 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-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-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID129096185
Molecular FormulaC29H29ClF3N3O5
Molecular Weight592.01 g/mol
Exact Mass591.17
IUPAC Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCC(C(=O)N2CC(O)C2)C3)CC1
InChIInChI=1S/C29H29ClF3N3O5/c30-21-3-1-2-20(28(10-11-28)29(31,32)33)23(21)26(39)36-22-12-17(25(38)35-13-18(37)14-35)8-9-19(22)24(34-36)15-4-6-16(7-5-15)27(40)41/h1-4,16-18,37H,5-14H2,(H,40,41)
InChIKeyABKDPJYLDMZBHF-UHFFFAOYSA-N
XLogP4.39
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.01
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-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-hydroxyazetidine-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-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 129096185) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-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-hydroxyazetidine-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-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCC(C(=O)N2CC(O)C2)C3)CC1.
What is the InChIKey of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ABKDPJYLDMZBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3N3O5/c30-21-3-1-2-20(28(10-11-28)29(31,32)33)23(21)26(39)36-22-12-17(25(38)35-13-18(37)14-35)8-9-19(22)24(34-36)15-4-6-16(7-5-15)27(40)41/h1-4,16-18,37H,5-14H2,(H,40,41).
What are the key properties of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-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-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 592.01 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 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-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 129096185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).