4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-6-formyl-5,7-dihydro-4H-indazol-3-yl]-3-fluorobenzoic acid

C33H33ClF4N4O5 — CID 155365899

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-6-formyl-5,7-dihydro-4H-indazol-3-yl]-3-fluorobenzoic acid
SMILESCN(C)[C@H]1CN(CC2(C=O)CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C2)C[C@@H]1O
InChIInChI=1S/C33H33ClF4N4O5/c1-40(2)25-14-41(15-26(25)44)16-31(17-43)9-8-20-24(13-31)42(39-28(20)19-7-6-18(30(46)47)12-23(19)35)29(45)27-21(4-3-5-22(27)34)32(10-11-32)33(36,37)38/h3-7,12,17,25-26,44H,8-11,13-16H2,1-2H3,(H,46,47)/t25-,26-,31?/m0/s1
InChIKeyZQUFTDAUZJXIKW-WKEDTZOBSA-N
MW677.10 g/mol
LogP4.60
Rot. Bonds8

About 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-6-formyl-5,7-dihydro-4H-indazol-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-6-formyl-5,7-dihydro-4H-indazol-3-yl]-3-fluorobenzoic acid (PubChem CID 155365899) has the molecular formula C33H33ClF4N4O5 and a molecular weight of 677.10 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-6-formyl-5,7-dihydro-4H-indazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-6-formyl-5,7-dihydro-4H-indazol-3-yl]-3-fluorobenzoic acid
PubChem CID155365899
Molecular FormulaC33H33ClF4N4O5
Molecular Weight677.10 g/mol
Exact Mass676.21
IUPAC Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-6-formyl-5,7-dihydro-4H-indazol-3-yl]-3-fluorobenzoic acid
SMILESCN(C)[C@H]1CN(CC2(C=O)CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C2)C[C@@H]1O
InChIInChI=1S/C33H33ClF4N4O5/c1-40(2)25-14-41(15-26(25)44)16-31(17-43)9-8-20-24(13-31)42(39-28(20)19-7-6-18(30(46)47)12-23(19)35)29(45)27-21(4-3-5-22(27)34)32(10-11-32)33(36,37)38/h3-7,12,17,25-26,44H,8-11,13-16H2,1-2H3,(H,46,47)/t25-,26-,31?/m0/s1
InChIKeyZQUFTDAUZJXIKW-WKEDTZOBSA-N
XLogP4.60
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.10
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-6-formyl-5,7-dihydro-4H-indazol-3-yl]-3-fluorobenzoic acid with MolForge

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Related Compounds

4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 155337497
4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(pyridin-4-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 155337516
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 122492585
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]cyclohexa-1,4-diene-1-carboxylic acid
CID 145304600
4-[1-[2-chloro-6-(2,2,2-trifluoroethoxy)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 122454903
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-formyl-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 155365809
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 122458053
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-3-yl]-3-fluorobenzoic acid
CID 122458025
4-[1-(2-chloro-6-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 122454797
3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid
CID 122454747
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
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid
CID 90466144

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-6-formyl-5,7-dihydro-4H-indazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-6-formyl-5,7-dihydro-4H-indazol-3-yl]-3-fluorobenzoic acid (CID 155365899) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-6-formyl-5,7-dihydro-4H-indazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-6-formyl-5,7-dihydro-4H-indazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-6-formyl-5,7-dihydro-4H-indazol-3-yl]-3-fluorobenzoic acid is CN(C)[C@H]1CN(CC2(C=O)CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C2)C[C@@H]1O.
What is the InChIKey of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-6-formyl-5,7-dihydro-4H-indazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is ZQUFTDAUZJXIKW-WKEDTZOBSA-N. The full InChI is InChI=1S/C33H33ClF4N4O5/c1-40(2)25-14-41(15-26(25)44)16-31(17-43)9-8-20-24(13-31)42(39-28(20)19-7-6-18(30(46)47)12-23(19)35)29(45)27-21(4-3-5-22(27)34)32(10-11-32)33(36,37)38/h3-7,12,17,25-26,44H,8-11,13-16H2,1-2H3,(H,46,47)/t25-,26-,31?/m0/s1.
What are the key properties of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-6-formyl-5,7-dihydro-4H-indazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-6-formyl-5,7-dihydro-4H-indazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 677.10 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-hydroxypyrrolidin-1-yl]methyl]-6-formyl-5,7-dihydro-4H-indazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 155365899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).