3,3-difluoro-1-(oxetan-3-yl)piperidine;4-N-methyl-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

C24H28F5N9O — CID 171551900

About 3,3-difluoro-1-(oxetan-3-yl)piperidine;4-N-methyl-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

3,3-difluoro-1-(oxetan-3-yl)piperidine;4-N-methyl-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 171551900) has the molecular formula C24H28F5N9O and a molecular weight of 553.54 g/mol. Its IUPAC name is 3,3-difluoro-1-(oxetan-3-yl)piperidine;4-N-methyl-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: 3,3-difluoro-1-(oxetan-3-yl)piperidine;4-N-methyl-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: 171551900
• Molecular Formula: C24H28F5N9O
• Molecular Weight: 553.54 g/mol
• Exact Mass: 553.23
• IUPAC Name: 3,3-difluoro-1-(oxetan-3-yl)piperidine;4-N-methyl-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: CNc1nc(N)nn2ccc(-c3ccc4nc(C)n(CC(F)(F)F)c4n3)c12.FC1(F)CCCN(C2COC2)C1
• InChI: InChI=1S/C16H15F3N8.C8H13F2NO/c1-8-22-11-4-3-10(23-14(11)26(8)7-16(17,18)19)9-5-6-27-12(9)13(21-2)24-15(20)25-27;9-8(10)2-1-3-11(6-8)7-4-12-5-7/h3-6H,7H2,1-2H3,(H3,20,21,24,25);7H,1-6H2
• InChIKey: OBXHBMTUOVJQHA-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 111.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.54
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(oxetan-3-yl)piperidine;4-N-methyl-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 3,3-difluoro-1-(oxetan-3-yl)piperidine;4-N-methyl-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 171551900) is 3,3-difluoro-1-(oxetan-3-yl)piperidine;4-N-methyl-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 3,3-difluoro-1-(oxetan-3-yl)piperidine;4-N-methyl-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 3,3-difluoro-1-(oxetan-3-yl)piperidine;4-N-methyl-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 CNc1nc(N)nn2ccc(-c3ccc4nc(C)n(CC(F)(F)F)c4n3)c12.FC1(F)CCCN(C2COC2)C1.

What is the InChIKey of 3,3-difluoro-1-(oxetan-3-yl)piperidine;4-N-methyl-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 OBXHBMTUOVJQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N8.C8H13F2NO/c1-8-22-11-4-3-10(23-14(11)26(8)7-16(17,18)19)9-5-6-27-12(9)13(21-2)24-15(20)25-27;9-8(10)2-1-3-11(6-8)7-4-12-5-7/h3-6H,7H2,1-2H3,(H3,20,21,24,25);7H,1-6H2.

What are the key properties of 3,3-difluoro-1-(oxetan-3-yl)piperidine;4-N-methyl-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?

3,3-difluoro-1-(oxetan-3-yl)piperidine;4-N-methyl-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 553.54 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-difluoro-1-(oxetan-3-yl)piperidine;4-N-methyl-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 171551900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).