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

C32H36ClF3N4O4 — CID 129094883

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C)[C@@H]1CCN(C(=O)C2CCc3c(C4=CCC(C(=O)O)CC4)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C2)C1
InChIInChI=1S/C32H36ClF3N4O4/c1-38(2)21-12-15-39(17-21)28(41)20-10-11-22-25(16-20)40(37-27(22)18-6-8-19(9-7-18)30(43)44)29(42)26-23(4-3-5-24(26)33)31(13-14-31)32(34,35)36/h3-6,19-21H,7-17H2,1-2H3,(H,43,44)/t19?,20?,21-/m1/s1
InChIKeyNOAZRQIBVJRJNO-XVAXZDLZSA-N
MW633.11 g/mol
LogP5.35
Rot. Bonds6

About 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3R)-3-(dimethylamino)pyrrolidine-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-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 129094883) has the molecular formula C32H36ClF3N4O4 and a molecular weight of 633.11 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3R)-3-(dimethylamino)pyrrolidine-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-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID129094883
Molecular FormulaC32H36ClF3N4O4
Molecular Weight633.11 g/mol
Exact Mass632.24
IUPAC Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C)[C@@H]1CCN(C(=O)C2CCc3c(C4=CCC(C(=O)O)CC4)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C2)C1
InChIInChI=1S/C32H36ClF3N4O4/c1-38(2)21-12-15-39(17-21)28(41)20-10-11-22-25(16-20)40(37-27(22)18-6-8-19(9-7-18)30(43)44)29(42)26-23(4-3-5-24(26)33)31(13-14-31)32(34,35)36/h3-6,19-21H,7-17H2,1-2H3,(H,43,44)/t19?,20?,21-/m1/s1
InChIKeyNOAZRQIBVJRJNO-XVAXZDLZSA-N
XLogP5.35
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.11
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3R)-3-(dimethylamino)pyrrolidine-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-[(3R)-3-(dimethylamino)pyrrolidine-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-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 129094883) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3R)-3-(dimethylamino)pyrrolidine-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-[(3R)-3-(dimethylamino)pyrrolidine-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-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is CN(C)[C@@H]1CCN(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-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NOAZRQIBVJRJNO-XVAXZDLZSA-N. The full InChI is InChI=1S/C32H36ClF3N4O4/c1-38(2)21-12-15-39(17-21)28(41)20-10-11-22-25(16-20)40(37-27(22)18-6-8-19(9-7-18)30(43)44)29(42)26-23(4-3-5-24(26)33)31(13-14-31)32(34,35)36/h3-6,19-21H,7-17H2,1-2H3,(H,43,44)/t19?,20?,21-/m1/s1.
What are the key properties of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3R)-3-(dimethylamino)pyrrolidine-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-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 633.11 g/mol, XLogP of 5.35, 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-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 129094883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).