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

C32H33ClF4N4O4 — CID 145304600

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]cyclohexa-1,4-diene-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]cyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 145304600) has the molecular formula C32H33ClF4N4O4 and a molecular weight of 649.09 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]cyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: 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
• PubChem CID: 145304600
• Molecular Formula: C32H33ClF4N4O4
• Molecular Weight: 649.09 g/mol
• Exact Mass: 648.21
• IUPAC Name: 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
• SMILES: 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
• InChI: InChI=1S/C32H33ClF4N4O4/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/h3-6,9,19,23,25H,7-8,10-16H2,1-2H3,(H,44,45)/t19?,23-,25-/m0/s1
• InChIKey: KQYVTKYZXUVUIF-DTFKUICFSA-N
• XLogP: 5.22
• TPSA: 95.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.09
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]cyclohexa-1,4-diene-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]cyclohexa-1,4-diene-1-carboxylic acid (CID 145304600) 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]cyclohexa-1,4-diene-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]cyclohexa-1,4-diene-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]cyclohexa-1,4-diene-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]cyclohexa-1,4-diene-1-carboxylic acid?

The InChIKey is KQYVTKYZXUVUIF-DTFKUICFSA-N. The full InChI is InChI=1S/C32H33ClF4N4O4/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/h3-6,9,19,23,25H,7-8,10-16H2,1-2H3,(H,44,45)/t19?,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]cyclohexa-1,4-diene-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]cyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 649.09 g/mol, XLogP of 5.22, 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]cyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 145304600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).