2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5-fluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone

C23H21F5N6O2 — CID 171636685

About 2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5-fluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone

2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5-fluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone (PubChem CID 171636685) has the molecular formula C23H21F5N6O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is 2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5-fluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5-fluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
• PubChem CID: 171636685
• Molecular Formula: C23H21F5N6O2
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.16
• IUPAC Name: 2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5-fluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
• SMILES: Nc1cc(C(=O)N2CC(c3nn(CC(=O)N4CCC[C@H]4C(F)(F)F)c4ccc(F)cc34)C2)c(F)cn1
• InChI: InChI=1S/C23H21F5N6O2/c24-13-3-4-17-15(6-13)21(12-9-32(10-12)22(36)14-7-19(29)30-8-16(14)25)31-34(17)11-20(35)33-5-1-2-18(33)23(26,27)28/h3-4,6-8,12,18H,1-2,5,9-11H2,(H2,29,30)/t18-/m0/s1
• InChIKey: NBQSBGJWYFNUFL-SFHVURJKSA-N
• XLogP: 3.08
• TPSA: 97.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5-fluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5-fluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone (CID 171636685) is 2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5-fluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5-fluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5-fluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone is Nc1cc(C(=O)N2CC(c3nn(CC(=O)N4CCC[C@H]4C(F)(F)F)c4ccc(F)cc34)C2)c(F)cn1.

What is the InChIKey of 2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5-fluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?

The InChIKey is NBQSBGJWYFNUFL-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21F5N6O2/c24-13-3-4-17-15(6-13)21(12-9-32(10-12)22(36)14-7-19(29)30-8-16(14)25)31-34(17)11-20(35)33-5-1-2-18(33)23(26,27)28/h3-4,6-8,12,18H,1-2,5,9-11H2,(H2,29,30)/t18-/m0/s1.

What are the key properties of 2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5-fluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?

2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5-fluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 508.45 g/mol, XLogP of 3.08, 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-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5-fluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 171636685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).