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

C32H34ClF5N4O4 — CID 129095845

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[4-(dimethylamino)-3,3-difluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C)C1CN(C(=O)C2CCc3c(C4=CCC(C(=O)O)CC4)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C2)CC1(F)F
InChIInChI=1S/C32H34ClF5N4O4/c1-40(2)24-15-41(16-31(24,34)35)27(43)19-10-11-20-23(14-19)42(39-26(20)17-6-8-18(9-7-17)29(45)46)28(44)25-21(4-3-5-22(25)33)30(12-13-30)32(36,37)38/h3-6,18-19,24H,7-16H2,1-2H3,(H,45,46)
InChIKeyVGRKXRAVPXHMQP-UHFFFAOYSA-N
MW669.09 g/mol
LogP5.60
Rot. Bonds6

About 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[4-(dimethylamino)-3,3-difluoropyrrolidine-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-[4-(dimethylamino)-3,3-difluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 129095845) has the molecular formula C32H34ClF5N4O4 and a molecular weight of 669.09 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[4-(dimethylamino)-3,3-difluoropyrrolidine-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-[4-(dimethylamino)-3,3-difluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID129095845
Molecular FormulaC32H34ClF5N4O4
Molecular Weight669.09 g/mol
Exact Mass668.22
IUPAC Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[4-(dimethylamino)-3,3-difluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C)C1CN(C(=O)C2CCc3c(C4=CCC(C(=O)O)CC4)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C2)CC1(F)F
InChIInChI=1S/C32H34ClF5N4O4/c1-40(2)24-15-41(16-31(24,34)35)27(43)19-10-11-20-23(14-19)42(39-26(20)17-6-8-18(9-7-17)29(45)46)28(44)25-21(4-3-5-22(25)33)30(12-13-30)32(36,37)38/h3-6,18-19,24H,7-16H2,1-2H3,(H,45,46)
InChIKeyVGRKXRAVPXHMQP-UHFFFAOYSA-N
XLogP5.60
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.09
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[4-(dimethylamino)-3,3-difluoropyrrolidine-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-[4-(dimethylamino)-3,3-difluoropyrrolidine-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-[4-(dimethylamino)-3,3-difluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 129095845) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[4-(dimethylamino)-3,3-difluoropyrrolidine-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-[4-(dimethylamino)-3,3-difluoropyrrolidine-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-[4-(dimethylamino)-3,3-difluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is CN(C)C1CN(C(=O)C2CCc3c(C4=CCC(C(=O)O)CC4)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C2)CC1(F)F.
What is the InChIKey of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[4-(dimethylamino)-3,3-difluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is VGRKXRAVPXHMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF5N4O4/c1-40(2)24-15-41(16-31(24,34)35)27(43)19-10-11-20-23(14-19)42(39-26(20)17-6-8-18(9-7-17)29(45)46)28(44)25-21(4-3-5-22(25)33)30(12-13-30)32(36,37)38/h3-6,18-19,24H,7-16H2,1-2H3,(H,45,46).
What are the key properties of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[4-(dimethylamino)-3,3-difluoropyrrolidine-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-[4-(dimethylamino)-3,3-difluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 669.09 g/mol, XLogP of 5.60, 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-[4-(dimethylamino)-3,3-difluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 129095845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).