(2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-N-(2,2,2-trifluoroethyl)butanamide

C25H25F6N3O — CID 156815947

About (2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-N-(2,2,2-trifluoroethyl)butanamide

(2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 156815947) has the molecular formula C25H25F6N3O and a molecular weight of 497.48 g/mol. Its IUPAC name is (2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-N-(2,2,2-trifluoroethyl)butanamide
• PubChem CID: 156815947
• Molecular Formula: C25H25F6N3O
• Molecular Weight: 497.48 g/mol
• Exact Mass: 497.19
• IUPAC Name: (2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: CC[C@H](NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C25H25F6N3O/c1-2-20(24(35)33-12-25(29,30)31)32-11-13-7-15(8-13)21-18-9-17(27)10-19(28)23(18)34-22(21)14-3-5-16(26)6-4-14/h3-6,9-10,13,15,20,32,34H,2,7-8,11-12H2,1H3,(H,33,35)/t13?,15?,20-/m0/s1
• InChIKey: JWTONGMCWOLVHN-IELXDLANSA-N
• XLogP: 5.79
• TPSA: 56.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.48
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-N-(2,2,2-trifluoroethyl)butanamide?

The IUPAC name of (2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-N-(2,2,2-trifluoroethyl)butanamide (CID 156815947) is (2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-N-(2,2,2-trifluoroethyl)butanamide.

What is the SMILES notation for (2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-N-(2,2,2-trifluoroethyl)butanamide?

The canonical SMILES for (2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-N-(2,2,2-trifluoroethyl)butanamide is CC[C@H](NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)C(=O)NCC(F)(F)F.

What is the InChIKey of (2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-N-(2,2,2-trifluoroethyl)butanamide?

The InChIKey is JWTONGMCWOLVHN-IELXDLANSA-N. The full InChI is InChI=1S/C25H25F6N3O/c1-2-20(24(35)33-12-25(29,30)31)32-11-13-7-15(8-13)21-18-9-17(27)10-19(28)23(18)34-22(21)14-3-5-16(26)6-4-14/h3-6,9-10,13,15,20,32,34H,2,7-8,11-12H2,1H3,(H,33,35)/t13?,15?,20-/m0/s1.

What are the key properties of (2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-N-(2,2,2-trifluoroethyl)butanamide?

(2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 497.48 g/mol, XLogP of 5.79, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 156815947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).