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

C24H23F5N6O3 — CID 171636757

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

2-[3-[1-(2-amino-3-methylpyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethanone (PubChem CID 171636757) has the molecular formula C24H23F5N6O3 and a molecular weight of 538.48 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)morpholin-4-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)morpholin-4-yl]ethanone
• PubChem CID: 171636757
• Molecular Formula: C24H23F5N6O3
• Molecular Weight: 538.48 g/mol
• Exact Mass: 538.18
• IUPAC Name: 2-[3-[1-(2-amino-3-methylpyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethanone
• SMILES: Cc1c(C(=O)N2CC(c3nn(CC(=O)N4CCO[C@H](C(F)(F)F)C4)c4cc(F)cc(F)c34)C2)ccnc1N
• InChI: InChI=1S/C24H23F5N6O3/c1-12-15(2-3-31-22(12)30)23(37)34-8-13(9-34)21-20-16(26)6-14(25)7-17(20)35(32-21)11-19(36)33-4-5-38-18(10-33)24(27,28)29/h2-3,6-7,13,18H,4-5,8-11H2,1H3,(H2,30,31)/t18-/m0/s1
• InChIKey: NNPVYHXAPITSAH-SFHVURJKSA-N
• XLogP: 2.63
• TPSA: 106.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.48
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)morpholin-4-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)morpholin-4-yl]ethanone (CID 171636757) is 2-[3-[1-(2-amino-3-methylpyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)morpholin-4-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)morpholin-4-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)morpholin-4-yl]ethanone is Cc1c(C(=O)N2CC(c3nn(CC(=O)N4CCO[C@H](C(F)(F)F)C4)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)morpholin-4-yl]ethanone?

The InChIKey is NNPVYHXAPITSAH-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23F5N6O3/c1-12-15(2-3-31-22(12)30)23(37)34-8-13(9-34)21-20-16(26)6-14(25)7-17(20)35(32-21)11-19(36)33-4-5-38-18(10-33)24(27,28)29/h2-3,6-7,13,18H,4-5,8-11H2,1H3,(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)morpholin-4-yl]ethanone?

2-[3-[1-(2-amino-3-methylpyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethanone has a molecular weight of 538.48 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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)morpholin-4-yl]ethanone is sourced from PubChem (CID 171636757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).