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

C32H35ClF4N4O4 — CID 129096182

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C)[C@H]1CN(C(=O)C2CCc3c(C4=CCC(C(=O)O)CC4)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C2)C[C@@H]1F
InChIInChI=1S/C32H35ClF4N4O4/c1-39(2)25-16-40(15-23(25)34)28(42)19-10-11-20-24(14-19)41(38-27(20)17-6-8-18(9-7-17)30(44)45)29(43)26-21(4-3-5-22(26)33)31(12-13-31)32(35,36)37/h3-6,18-19,23,25H,7-16H2,1-2H3,(H,44,45)/t18?,19?,23-,25-/m0/s1
InChIKeyRQOBBLVHVSGJFR-INLZHIODSA-N
MW651.10 g/mol
LogP5.30
Rot. Bonds6

About 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4S)-3-(dimethylamino)-4-fluoropyrrolidine-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-[(3S,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 129096182) has the molecular formula C32H35ClF4N4O4 and a molecular weight of 651.10 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4S)-3-(dimethylamino)-4-fluoropyrrolidine-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-[(3S,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID129096182
Molecular FormulaC32H35ClF4N4O4
Molecular Weight651.10 g/mol
Exact Mass650.23
IUPAC Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C)[C@H]1CN(C(=O)C2CCc3c(C4=CCC(C(=O)O)CC4)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C2)C[C@@H]1F
InChIInChI=1S/C32H35ClF4N4O4/c1-39(2)25-16-40(15-23(25)34)28(42)19-10-11-20-24(14-19)41(38-27(20)17-6-8-18(9-7-17)30(44)45)29(43)26-21(4-3-5-22(26)33)31(12-13-31)32(35,36)37/h3-6,18-19,23,25H,7-16H2,1-2H3,(H,44,45)/t18?,19?,23-,25-/m0/s1
InChIKeyRQOBBLVHVSGJFR-INLZHIODSA-N
XLogP5.30
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.10
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4S)-3-(dimethylamino)-4-fluoropyrrolidine-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-[(3S,4S)-3-(dimethylamino)-4-fluoropyrrolidine-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-[(3S,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 129096182) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4S)-3-(dimethylamino)-4-fluoropyrrolidine-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-[(3S,4S)-3-(dimethylamino)-4-fluoropyrrolidine-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-[(3S,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is CN(C)[C@H]1CN(C(=O)C2CCc3c(C4=CCC(C(=O)O)CC4)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C2)C[C@@H]1F.
What is the InChIKey of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is RQOBBLVHVSGJFR-INLZHIODSA-N. The full InChI is InChI=1S/C32H35ClF4N4O4/c1-39(2)25-16-40(15-23(25)34)28(42)19-10-11-20-24(14-19)41(38-27(20)17-6-8-18(9-7-17)30(44)45)29(43)26-21(4-3-5-22(26)33)31(12-13-31)32(35,36)37/h3-6,18-19,23,25H,7-16H2,1-2H3,(H,44,45)/t18?,19?,23-,25-/m0/s1.
What are the key properties of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4S)-3-(dimethylamino)-4-fluoropyrrolidine-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-[(3S,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 651.10 g/mol, XLogP of 5.30, 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-[(3S,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 129096182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).