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

C30H31ClF3N3O5 — CID 155803058

IUPAC4-[(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
SMILESO=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CC[C@@H](C(=O)N2CCC(O)C2)C3)CC1
InChIInChI=1S/C30H31ClF3N3O5/c31-22-3-1-2-21(29(11-12-29)30(32,33)34)24(22)27(40)37-23-14-18(26(39)36-13-10-19(38)15-36)8-9-20(23)25(35-37)16-4-6-17(7-5-16)28(41)42/h1-4,17-19,38H,5-15H2,(H,41,42)/t17?,18-,19?/m1/s1
InChIKeyZMIFWEOVMQCATQ-JLAWEPINSA-N
MW606.04 g/mol
LogP4.79
Rot. Bonds5

About 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

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 (PubChem CID 155803058) has the molecular formula C30H31ClF3N3O5 and a molecular weight of 606.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID155803058
Molecular FormulaC30H31ClF3N3O5
Molecular Weight606.04 g/mol
Exact Mass605.19
IUPAC Name4-[(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
SMILESO=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CC[C@@H](C(=O)N2CCC(O)C2)C3)CC1
InChIInChI=1S/C30H31ClF3N3O5/c31-22-3-1-2-21(29(11-12-29)30(32,33)34)24(22)27(40)37-23-14-18(26(39)36-13-10-19(38)15-36)8-9-20(23)25(35-37)16-4-6-17(7-5-16)28(41)42/h1-4,17-19,38H,5-15H2,(H,41,42)/t17?,18-,19?/m1/s1
InChIKeyZMIFWEOVMQCATQ-JLAWEPINSA-N
XLogP4.79
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.04
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CC[C@@H](C(=O)N2CCC(O)C2)C3)CC1.
What is the InChIKey of 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?
The InChIKey is ZMIFWEOVMQCATQ-JLAWEPINSA-N. The full InChI is InChI=1S/C30H31ClF3N3O5/c31-22-3-1-2-21(29(11-12-29)30(32,33)34)24(22)27(40)37-23-14-18(26(39)36-13-10-19(38)15-36)8-9-20(23)25(35-37)16-4-6-17(7-5-16)28(41)42/h1-4,17-19,38H,5-15H2,(H,41,42)/t17?,18-,19?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 606.04 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155803058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).