7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3,3-difluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-N-methyl-1H-pyrrolo[2,1-f][1,2,4]triazine-2,4-diimine

C25H29F4N9O — CID 171733644

About 7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3,3-difluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-N-methyl-1H-pyrrolo[2,1-f][1,2,4]triazine-2,4-diimine

7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3,3-difluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-N-methyl-1H-pyrrolo[2,1-f][1,2,4]triazine-2,4-diimine (PubChem CID 171733644) has the molecular formula C25H29F4N9O and a molecular weight of 548.57 g/mol. Its IUPAC name is 7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3,3-difluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-N-methyl-1H-pyrrolo[2,1-f][1,2,4]triazine-2,4-diimine.

Molecular Properties

• Compound Name: 7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3,3-difluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-N-methyl-1H-pyrrolo[2,1-f][1,2,4]triazine-2,4-diimine
• PubChem CID: 171733644
• Molecular Formula: C25H29F4N9O
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.25
• IUPAC Name: 7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3,3-difluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-N-methyl-1H-pyrrolo[2,1-f][1,2,4]triazine-2,4-diimine
• SMILES: [2H]c1cc(-c2ccc3nc(C)n(CC(F)F)c3n2)c2/c(=N/C)[nH]/c(=N\[C@@H]3CCN(C4(C)COC4)CC3(F)F)[nH]n12
• InChI: InChI=1S/C25H29F4N9O/c1-14-31-17-5-4-16(32-22(17)37(14)10-19(26)27)15-6-9-38-20(15)21(30-3)34-23(35-38)33-18-7-8-36(11-25(18,28)29)24(2)12-39-13-24/h4-6,9,18-19H,7-8,10-13H2,1-3H3,(H2,30,33,34,35)/t18-/m1/s1/i9D
• InChIKey: LTHYTNMGGPLIHM-YFXIJKQCSA-N
• XLogP: 2.51
• TPSA: 103.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3,3-difluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-N-methyl-1H-pyrrolo[2,1-f][1,2,4]triazine-2,4-diimine?

The IUPAC name of 7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3,3-difluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-N-methyl-1H-pyrrolo[2,1-f][1,2,4]triazine-2,4-diimine (CID 171733644) is 7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3,3-difluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-N-methyl-1H-pyrrolo[2,1-f][1,2,4]triazine-2,4-diimine.

What is the SMILES notation for 7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3,3-difluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-N-methyl-1H-pyrrolo[2,1-f][1,2,4]triazine-2,4-diimine?

The canonical SMILES for 7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3,3-difluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-N-methyl-1H-pyrrolo[2,1-f][1,2,4]triazine-2,4-diimine is [2H]c1cc(-c2ccc3nc(C)n(CC(F)F)c3n2)c2/c(=N/C)[nH]/c(=N\[C@@H]3CCN(C4(C)COC4)CC3(F)F)[nH]n12.

What is the InChIKey of 7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3,3-difluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-N-methyl-1H-pyrrolo[2,1-f][1,2,4]triazine-2,4-diimine?

The InChIKey is LTHYTNMGGPLIHM-YFXIJKQCSA-N. The full InChI is InChI=1S/C25H29F4N9O/c1-14-31-17-5-4-16(32-22(17)37(14)10-19(26)27)15-6-9-38-20(15)21(30-3)34-23(35-38)33-18-7-8-36(11-25(18,28)29)24(2)12-39-13-24/h4-6,9,18-19H,7-8,10-13H2,1-3H3,(H2,30,33,34,35)/t18-/m1/s1/i9D.

What are the key properties of 7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3,3-difluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-N-methyl-1H-pyrrolo[2,1-f][1,2,4]triazine-2,4-diimine?

7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3,3-difluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-N-methyl-1H-pyrrolo[2,1-f][1,2,4]triazine-2,4-diimine has a molecular weight of 548.57 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3,3-difluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-N-methyl-1H-pyrrolo[2,1-f][1,2,4]triazine-2,4-diimine is sourced from PubChem (CID 171733644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).