2-[1-[2-[3-(aminomethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide;[2-(3-ethylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-[5-(2-methylsulfonylphenyl)-2,3-dihydroindol-1-yl]methanone

C54H50F6N8O6S2 — CID 91272142

About 2-[1-[2-[3-(aminomethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide;[2-(3-ethylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-[5-(2-methylsulfonylphenyl)-2,3-dihydroindol-1-yl]methanone

2-[1-[2-[3-(aminomethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide;[2-(3-ethylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-[5-(2-methylsulfonylphenyl)-2,3-dihydroindol-1-yl]methanone (PubChem CID 91272142) has the molecular formula C54H50F6N8O6S2 and a molecular weight of 1085.17 g/mol. Its IUPAC name is 2-[1-[2-[3-(aminomethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide;[2-(3-ethylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-[5-(2-methylsulfonylphenyl)-2,3-dihydroindol-1-yl]methanone.

Molecular Properties

• Compound Name: 2-[1-[2-[3-(aminomethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide;[2-(3-ethylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-[5-(2-methylsulfonylphenyl)-2,3-dihydroindol-1-yl]methanone
• PubChem CID: 91272142
• Molecular Formula: C54H50F6N8O6S2
• Molecular Weight: 1085.17 g/mol
• Exact Mass: 1084.32
• IUPAC Name: 2-[1-[2-[3-(aminomethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide;[2-(3-ethylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-[5-(2-methylsulfonylphenyl)-2,3-dihydroindol-1-yl]methanone
• SMILES: CCc1cccc(N2N=C(C(F)(F)F)CC2C(=O)N2CCc3cc(-c4ccccc4S(C)(=O)=O)ccc32)c1.NCc1cccc(N2N=C(C(F)(F)F)CC2C(=O)N2CCc3cc(-c4ccccc4S(N)(=O)=O)ccc32)c1
• InChI: InChI=1S/C28H26F3N3O3S.C26H24F3N5O3S/c1-3-18-7-6-8-21(15-18)34-24(17-26(32-34)28(29,30)31)27(35)33-14-13-20-16-19(11-12-23(20)33)22-9-4-5-10-25(22)38(2,36)37;27-26(28,29)24-14-22(34(32-24)19-5-3-4-16(12-19)15-30)25(35)33-11-10-18-13-17(8-9-21(18)33)20-6-1-2-7-23(20)38(31,36)37/h4-12,15-16,24H,3,13-14,17H2,1-2H3;1-9,12-13,22H,10-11,14-15,30H2,(H2,31,36,37)
• InChIKey: ZSCIYJNLBMIQDE-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 192.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.17
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[3-(aminomethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide;[2-(3-ethylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-[5-(2-methylsulfonylphenyl)-2,3-dihydroindol-1-yl]methanone?

The IUPAC name of 2-[1-[2-[3-(aminomethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide;[2-(3-ethylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-[5-(2-methylsulfonylphenyl)-2,3-dihydroindol-1-yl]methanone (CID 91272142) is 2-[1-[2-[3-(aminomethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide;[2-(3-ethylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-[5-(2-methylsulfonylphenyl)-2,3-dihydroindol-1-yl]methanone.

What is the SMILES notation for 2-[1-[2-[3-(aminomethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide;[2-(3-ethylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-[5-(2-methylsulfonylphenyl)-2,3-dihydroindol-1-yl]methanone?

The canonical SMILES for 2-[1-[2-[3-(aminomethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide;[2-(3-ethylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-[5-(2-methylsulfonylphenyl)-2,3-dihydroindol-1-yl]methanone is CCc1cccc(N2N=C(C(F)(F)F)CC2C(=O)N2CCc3cc(-c4ccccc4S(C)(=O)=O)ccc32)c1.NCc1cccc(N2N=C(C(F)(F)F)CC2C(=O)N2CCc3cc(-c4ccccc4S(N)(=O)=O)ccc32)c1.

What is the InChIKey of 2-[1-[2-[3-(aminomethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide;[2-(3-ethylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-[5-(2-methylsulfonylphenyl)-2,3-dihydroindol-1-yl]methanone?

The InChIKey is ZSCIYJNLBMIQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O3S.C26H24F3N5O3S/c1-3-18-7-6-8-21(15-18)34-24(17-26(32-34)28(29,30)31)27(35)33-14-13-20-16-19(11-12-23(20)33)22-9-4-5-10-25(22)38(2,36)37;27-26(28,29)24-14-22(34(32-24)19-5-3-4-16(12-19)15-30)25(35)33-11-10-18-13-17(8-9-21(18)33)20-6-1-2-7-23(20)38(31,36)37/h4-12,15-16,24H,3,13-14,17H2,1-2H3;1-9,12-13,22H,10-11,14-15,30H2,(H2,31,36,37).

What are the key properties of 2-[1-[2-[3-(aminomethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide;[2-(3-ethylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-[5-(2-methylsulfonylphenyl)-2,3-dihydroindol-1-yl]methanone?

2-[1-[2-[3-(aminomethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide;[2-(3-ethylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-[5-(2-methylsulfonylphenyl)-2,3-dihydroindol-1-yl]methanone has a molecular weight of 1085.17 g/mol, XLogP of 8.95, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[3-(aminomethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide;[2-(3-ethylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]-[5-(2-methylsulfonylphenyl)-2,3-dihydroindol-1-yl]methanone is sourced from PubChem (CID 91272142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).