(3R)-3-fluoro-1-(oxetan-3-yl)piperidine;5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C23H27F4N9O — CID 171551704

About (3R)-3-fluoro-1-(oxetan-3-yl)piperidine;5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

(3R)-3-fluoro-1-(oxetan-3-yl)piperidine;5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171551704) has the molecular formula C23H27F4N9O and a molecular weight of 521.52 g/mol. Its IUPAC name is (3R)-3-fluoro-1-(oxetan-3-yl)piperidine;5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

• Compound Name: (3R)-3-fluoro-1-(oxetan-3-yl)piperidine;5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• PubChem CID: 171551704
• Molecular Formula: C23H27F4N9O
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.23
• IUPAC Name: (3R)-3-fluoro-1-(oxetan-3-yl)piperidine;5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• SMILES: Cc1nc2ccc(-c3ccn4nc(N)nc(N)c34)nc2n1CC(F)(F)F.F[C@@H]1CCCN(C2COC2)C1
• InChI: InChI=1S/C15H13F3N8.C8H14FNO/c1-7-21-10-3-2-9(22-13(10)25(7)6-15(16,17)18)8-4-5-26-11(8)12(19)23-14(20)24-26;9-7-2-1-3-10(4-7)8-5-11-6-8/h2-5H,6H2,1H3,(H4,19,20,23,24);7-8H,1-6H2/t;7-/m.1/s1
• InChIKey: RWCGNFABOGZEOF-HMZWWLAASA-N
• XLogP: 3.00
• TPSA: 125.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-3-fluoro-1-(oxetan-3-yl)piperidine;5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The IUPAC name of (3R)-3-fluoro-1-(oxetan-3-yl)piperidine;5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171551704) is (3R)-3-fluoro-1-(oxetan-3-yl)piperidine;5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

What is the SMILES notation for (3R)-3-fluoro-1-(oxetan-3-yl)piperidine;5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The canonical SMILES for (3R)-3-fluoro-1-(oxetan-3-yl)piperidine;5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is Cc1nc2ccc(-c3ccn4nc(N)nc(N)c34)nc2n1CC(F)(F)F.F[C@@H]1CCCN(C2COC2)C1.

What is the InChIKey of (3R)-3-fluoro-1-(oxetan-3-yl)piperidine;5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The InChIKey is RWCGNFABOGZEOF-HMZWWLAASA-N. The full InChI is InChI=1S/C15H13F3N8.C8H14FNO/c1-7-21-10-3-2-9(22-13(10)25(7)6-15(16,17)18)8-4-5-26-11(8)12(19)23-14(20)24-26;9-7-2-1-3-10(4-7)8-5-11-6-8/h2-5H,6H2,1H3,(H4,19,20,23,24);7-8H,1-6H2/t;7-/m.1/s1.

What are the key properties of (3R)-3-fluoro-1-(oxetan-3-yl)piperidine;5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

(3R)-3-fluoro-1-(oxetan-3-yl)piperidine;5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 521.52 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-fluoro-1-(oxetan-3-yl)piperidine;5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171551704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).