2-[3-[1-(2-amino-3-methylpyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone

C24H23F5N6O2 — CID 171636803

About 2-[3-[1-(2-amino-3-methylpyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone

2-[3-[1-(2-amino-3-methylpyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone (PubChem CID 171636803) has the molecular formula C24H23F5N6O2 and a molecular weight of 522.48 g/mol. Its IUPAC name is 2-[3-[1-(2-amino-3-methylpyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[1-(2-amino-3-methylpyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
• PubChem CID: 171636803
• Molecular Formula: C24H23F5N6O2
• Molecular Weight: 522.48 g/mol
• Exact Mass: 522.18
• IUPAC Name: 2-[3-[1-(2-amino-3-methylpyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
• SMILES: Cc1c(C(=O)N2CC(c3nn(CC(=O)N4CCC[C@H]4C(F)(F)F)c4cc(F)cc(F)c34)C2)ccnc1N
• InChI: InChI=1S/C24H23F5N6O2/c1-12-15(4-5-31-22(12)30)23(37)33-9-13(10-33)21-20-16(26)7-14(25)8-17(20)35(32-21)11-19(36)34-6-2-3-18(34)24(27,28)29/h4-5,7-8,13,18H,2-3,6,9-11H2,1H3,(H2,30,31)/t18-/m0/s1
• InChIKey: SSQZUWDGGYPNPW-SFHVURJKSA-N
• XLogP: 3.39
• TPSA: 97.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[1-(2-amino-3-methylpyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone (CID 171636803) is 2-[3-[1-(2-amino-3-methylpyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone.

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

The canonical SMILES for 2-[3-[1-(2-amino-3-methylpyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone is Cc1c(C(=O)N2CC(c3nn(CC(=O)N4CCC[C@H]4C(F)(F)F)c4cc(F)cc(F)c34)C2)ccnc1N.

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

The InChIKey is SSQZUWDGGYPNPW-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23F5N6O2/c1-12-15(4-5-31-22(12)30)23(37)33-9-13(10-33)21-20-16(26)7-14(25)8-17(20)35(32-21)11-19(36)34-6-2-3-18(34)24(27,28)29/h4-5,7-8,13,18H,2-3,6,9-11H2,1H3,(H2,30,31)/t18-/m0/s1.

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

2-[3-[1-(2-amino-3-methylpyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 522.48 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-(2-amino-3-methylpyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 171636803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).