2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C23H29F2N9 — CID 171733976

About 2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171733976) has the molecular formula C23H29F2N9 and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• PubChem CID: 171733976
• Molecular Formula: C23H29F2N9
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.25
• IUPAC Name: 2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• SMILES: CCN1CC[C@@H](Nc2nc(N)c3c(-c4ccc5nc(C)n(C(C)C)c5n4)ccn3n2)C(F)(F)C1
• InChI: InChI=1S/C23H29F2N9/c1-5-32-10-9-18(23(24,25)12-32)29-22-30-20(26)19-15(8-11-33(19)31-22)16-6-7-17-21(28-16)34(13(2)3)14(4)27-17/h6-8,11,13,18H,5,9-10,12H2,1-4H3,(H3,26,29,30,31)/t18-/m1/s1
• InChIKey: MOQYRFMMKJYBPX-GOSISDBHSA-N
• XLogP: 3.75
• TPSA: 102.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The IUPAC name of 2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171733976) is 2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

What is the SMILES notation for 2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The canonical SMILES for 2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CCN1CC[C@@H](Nc2nc(N)c3c(-c4ccc5nc(C)n(C(C)C)c5n4)ccn3n2)C(F)(F)C1.

What is the InChIKey of 2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The InChIKey is MOQYRFMMKJYBPX-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29F2N9/c1-5-32-10-9-18(23(24,25)12-32)29-22-30-20(26)19-15(8-11-33(19)31-22)16-6-7-17-21(28-16)34(13(2)3)14(4)27-17/h6-8,11,13,18H,5,9-10,12H2,1-4H3,(H3,26,29,30,31)/t18-/m1/s1.

What are the key properties of 2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 469.54 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171733976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).