1-(3,3-difluoro-4-methylpiperidin-1-yl)ethanone;5-[3-(3,3-difluoropropyl)triazolo[4,5-b]pyridin-5-yl]-2-N,4-N-dimethylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C24H30F4N10O — CID 178001088

About 1-(3,3-difluoro-4-methylpiperidin-1-yl)ethanone;5-[3-(3,3-difluoropropyl)triazolo[4,5-b]pyridin-5-yl]-2-N,4-N-dimethylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

1-(3,3-difluoro-4-methylpiperidin-1-yl)ethanone;5-[3-(3,3-difluoropropyl)triazolo[4,5-b]pyridin-5-yl]-2-N,4-N-dimethylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 178001088) has the molecular formula C24H30F4N10O and a molecular weight of 550.57 g/mol. Its IUPAC name is 1-(3,3-difluoro-4-methylpiperidin-1-yl)ethanone;5-[3-(3,3-difluoropropyl)triazolo[4,5-b]pyridin-5-yl]-2-N,4-N-dimethylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

• Compound Name: 1-(3,3-difluoro-4-methylpiperidin-1-yl)ethanone;5-[3-(3,3-difluoropropyl)triazolo[4,5-b]pyridin-5-yl]-2-N,4-N-dimethylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• PubChem CID: 178001088
• Molecular Formula: C24H30F4N10O
• Molecular Weight: 550.57 g/mol
• Exact Mass: 550.25
• IUPAC Name: 1-(3,3-difluoro-4-methylpiperidin-1-yl)ethanone;5-[3-(3,3-difluoropropyl)triazolo[4,5-b]pyridin-5-yl]-2-N,4-N-dimethylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• SMILES: CC(=O)N1CCC(C)C(F)(F)C1.CNc1nc(NC)c2c(-c3ccc4nnn(CCC(F)F)c4n3)ccn2n1
• InChI: InChI=1S/C16H17F2N9.C8H13F2NO/c1-19-14-13-9(5-7-26(13)24-16(20-2)22-14)10-3-4-11-15(21-10)27(25-23-11)8-6-12(17)18;1-6-3-4-11(7(2)12)5-8(6,9)10/h3-5,7,12H,6,8H2,1-2H3,(H2,19,20,22,24);6H,3-5H2,1-2H3
• InChIKey: HHQVYNMSTFBDPO-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 118.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoro-4-methylpiperidin-1-yl)ethanone;5-[3-(3,3-difluoropropyl)triazolo[4,5-b]pyridin-5-yl]-2-N,4-N-dimethylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The IUPAC name of 1-(3,3-difluoro-4-methylpiperidin-1-yl)ethanone;5-[3-(3,3-difluoropropyl)triazolo[4,5-b]pyridin-5-yl]-2-N,4-N-dimethylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 178001088) is 1-(3,3-difluoro-4-methylpiperidin-1-yl)ethanone;5-[3-(3,3-difluoropropyl)triazolo[4,5-b]pyridin-5-yl]-2-N,4-N-dimethylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

What is the SMILES notation for 1-(3,3-difluoro-4-methylpiperidin-1-yl)ethanone;5-[3-(3,3-difluoropropyl)triazolo[4,5-b]pyridin-5-yl]-2-N,4-N-dimethylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The canonical SMILES for 1-(3,3-difluoro-4-methylpiperidin-1-yl)ethanone;5-[3-(3,3-difluoropropyl)triazolo[4,5-b]pyridin-5-yl]-2-N,4-N-dimethylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CC(=O)N1CCC(C)C(F)(F)C1.CNc1nc(NC)c2c(-c3ccc4nnn(CCC(F)F)c4n3)ccn2n1.

What is the InChIKey of 1-(3,3-difluoro-4-methylpiperidin-1-yl)ethanone;5-[3-(3,3-difluoropropyl)triazolo[4,5-b]pyridin-5-yl]-2-N,4-N-dimethylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The InChIKey is HHQVYNMSTFBDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N9.C8H13F2NO/c1-19-14-13-9(5-7-26(13)24-16(20-2)22-14)10-3-4-11-15(21-10)27(25-23-11)8-6-12(17)18;1-6-3-4-11(7(2)12)5-8(6,9)10/h3-5,7,12H,6,8H2,1-2H3,(H2,19,20,22,24);6H,3-5H2,1-2H3.

What are the key properties of 1-(3,3-difluoro-4-methylpiperidin-1-yl)ethanone;5-[3-(3,3-difluoropropyl)triazolo[4,5-b]pyridin-5-yl]-2-N,4-N-dimethylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

1-(3,3-difluoro-4-methylpiperidin-1-yl)ethanone;5-[3-(3,3-difluoropropyl)triazolo[4,5-b]pyridin-5-yl]-2-N,4-N-dimethylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 550.57 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-difluoro-4-methylpiperidin-1-yl)ethanone;5-[3-(3,3-difluoropropyl)triazolo[4,5-b]pyridin-5-yl]-2-N,4-N-dimethylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 178001088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).