2-N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[3-(2-fluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C21H24F3N9 — CID 171733710

About 2-N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[3-(2-fluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

2-N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[3-(2-fluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171733710) has the molecular formula C21H24F3N9 and a molecular weight of 459.48 g/mol. Its IUPAC name is 2-N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[3-(2-fluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[3-(2-fluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• PubChem CID: 171733710
• Molecular Formula: C21H24F3N9
• Molecular Weight: 459.48 g/mol
• Exact Mass: 459.21
• IUPAC Name: 2-N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[3-(2-fluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• SMILES: CNc1nc(NC2CCN(C)CC2(F)F)nn2ccc(-c3ccc4ncn(CCF)c4n3)c12
• InChI: InChI=1S/C21H24F3N9/c1-25-18-17-13(14-3-4-15-19(27-14)32(10-7-22)12-26-15)5-9-33(17)30-20(29-18)28-16-6-8-31(2)11-21(16,23)24/h3-5,9,12,16H,6-8,10-11H2,1-2H3,(H2,25,28,29,30)
• InChIKey: UMJAUTFWSDUWKJ-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 88.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.48
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[3-(2-fluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The IUPAC name of 2-N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[3-(2-fluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171733710) is 2-N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[3-(2-fluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

What is the SMILES notation for 2-N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[3-(2-fluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The canonical SMILES for 2-N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[3-(2-fluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CNc1nc(NC2CCN(C)CC2(F)F)nn2ccc(-c3ccc4ncn(CCF)c4n3)c12.

What is the InChIKey of 2-N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[3-(2-fluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The InChIKey is UMJAUTFWSDUWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N9/c1-25-18-17-13(14-3-4-15-19(27-14)32(10-7-22)12-26-15)5-9-33(17)30-20(29-18)28-16-6-8-31(2)11-21(16,23)24/h3-5,9,12,16H,6-8,10-11H2,1-2H3,(H2,25,28,29,30).

What are the key properties of 2-N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[3-(2-fluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

2-N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[3-(2-fluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 459.48 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[3-(2-fluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171733710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).