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

C32H29ClF6N4O4 — CID 134168056

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[4-(dimethylamino)-3,3-difluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCN(C)C1CN(C(=O)C2CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C2)CC1(F)F
InChIInChI=1S/C32H29ClF6N4O4/c1-41(2)24-14-42(15-31(24,35)36)27(44)16-6-9-19-23(13-16)43(40-26(19)18-8-7-17(29(46)47)12-22(18)34)28(45)25-20(4-3-5-21(25)33)30(10-11-30)32(37,38)39/h3-5,7-8,12,16,24H,6,9-11,13-15H2,1-2H3,(H,46,47)
InChIKeyGGDNZRMOQGUVOK-UHFFFAOYSA-N
MW683.05 g/mol
LogP5.84
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]-3-fluorobenzoic 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]-3-fluorobenzoic acid (PubChem CID 134168056) has the molecular formula C32H29ClF6N4O4 and a molecular weight of 683.05 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]-3-fluorobenzoic 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]-3-fluorobenzoic acid
PubChem CID134168056
Molecular FormulaC32H29ClF6N4O4
Molecular Weight683.05 g/mol
Exact Mass682.18
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]-3-fluorobenzoic acid
SMILESCN(C)C1CN(C(=O)C2CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C2)CC1(F)F
InChIInChI=1S/C32H29ClF6N4O4/c1-41(2)24-14-42(15-31(24,35)36)27(44)16-6-9-19-23(13-16)43(40-26(19)18-8-7-17(29(46)47)12-22(18)34)28(45)25-20(4-3-5-21(25)33)30(10-11-30)32(37,38)39/h3-5,7-8,12,16,24H,6,9-11,13-15H2,1-2H3,(H,46,47)
InChIKeyGGDNZRMOQGUVOK-UHFFFAOYSA-N
XLogP5.84
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.05
LogP ≤ 55.84
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]-3-fluorobenzoic acid with MolForge

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Related Compounds

4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-4-Fluoro-1h-Indazol-3-Yl}-3-Fluorobenzoic Acid
CID 88920218
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid
CID 88920235
US10221142, Example 12A-A
CID 122458016
US10221142, Example 21A
CID 122458080
US10221142, Example 21Y
CID 122492554
US10221142, Example 21FF
CID 122492556
US10221142, Example 21DD
CID 122492557
US10221142, Example 21W
CID 122492564
US10221142, Example 21U
CID 122492565
US10221142, Example 21V
CID 122492566
US10221142, Example 21NN
CID 122492570
US10221142, Example 21E
CID 122492580

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]-3-fluorobenzoic 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]-3-fluorobenzoic acid (CID 134168056) 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]-3-fluorobenzoic 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]-3-fluorobenzoic 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]-3-fluorobenzoic acid is CN(C)C1CN(C(=O)C2CCc3c(-c4ccc(C(=O)O)cc4F)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]-3-fluorobenzoic acid?
The InChIKey is GGDNZRMOQGUVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF6N4O4/c1-41(2)24-14-42(15-31(24,35)36)27(44)16-6-9-19-23(13-16)43(40-26(19)18-8-7-17(29(46)47)12-22(18)34)28(45)25-20(4-3-5-21(25)33)30(10-11-30)32(37,38)39/h3-5,7-8,12,16,24H,6,9-11,13-15H2,1-2H3,(H,46,47).
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]-3-fluorobenzoic 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]-3-fluorobenzoic acid has a molecular weight of 683.05 g/mol, XLogP of 5.84, 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]-3-fluorobenzoic acid is sourced from PubChem (CID 134168056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).