2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethanone

C24H23F5N6O3 — CID 171636669

About 2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethanone

2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 171636669) has the molecular formula C24H23F5N6O3 and a molecular weight of 538.48 g/mol. Its IUPAC name is 2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethanone
• PubChem CID: 171636669
• Molecular Formula: C24H23F5N6O3
• Molecular Weight: 538.48 g/mol
• Exact Mass: 538.18
• IUPAC Name: 2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethanone
• SMILES: Nc1cc(C(=O)N2CC(c3nn(CC(=O)N4CCC[C@H]4COC(F)(F)F)c4cc(F)cc(F)c34)C2)ccn1
• InChI: InChI=1S/C24H23F5N6O3/c25-15-7-17(26)21-18(8-15)35(11-20(36)34-5-1-2-16(34)12-38-24(27,28)29)32-22(21)14-9-33(10-14)23(37)13-3-4-31-19(30)6-13/h3-4,6-8,14,16H,1-2,5,9-12H2,(H2,30,31)/t16-/m0/s1
• InChIKey: RIECZAXMBGSNBS-INIZCTEOSA-N
• XLogP: 3.06
• TPSA: 106.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.48
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethanone (CID 171636669) is 2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethanone is Nc1cc(C(=O)N2CC(c3nn(CC(=O)N4CCC[C@H]4COC(F)(F)F)c4cc(F)cc(F)c34)C2)ccn1.

What is the InChIKey of 2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethanone?

The InChIKey is RIECZAXMBGSNBS-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23F5N6O3/c25-15-7-17(26)21-18(8-15)35(11-20(36)34-5-1-2-16(34)12-38-24(27,28)29)32-22(21)14-9-33(10-14)23(37)13-3-4-31-19(30)6-13/h3-4,6-8,14,16H,1-2,5,9-12H2,(H2,30,31)/t16-/m0/s1.

What are the key properties of 2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethanone?

2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 538.48 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 171636669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).