7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine

C22H25F4N9 — CID 171733960

IUPAC7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILES[2H]c1cc(-c2ccc3nc(C)n(CC(F)F)c3n2)c2c(N)n/c(=N\[C@@H]3CCN(CC)CC3(F)F)[nH]n12
InChIInChI=1S/C22H25F4N9/c1-3-33-8-7-16(22(25,26)11-33)30-21-31-19(27)18-13(6-9-35(18)32-21)14-4-5-15-20(29-14)34(10-17(23)24)12(2)28-15/h4-6,9,16-17H,3,7-8,10-11H2,1-2H3,(H3,27,30,31,32)/t16-/m1/s1/i9D
InChIKeyQYFWETCECAJBQW-XNDVBMNDSA-N
MW492.50 g/mol
LogP2.86
Rot. Bonds5

About 7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine

7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 171733960) has the molecular formula C22H25F4N9 and a molecular weight of 492.50 g/mol. Its IUPAC name is 7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID171733960
Molecular FormulaC22H25F4N9
Molecular Weight492.50 g/mol
Exact Mass492.22
IUPAC Name7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILES[2H]c1cc(-c2ccc3nc(C)n(CC(F)F)c3n2)c2c(N)n/c(=N\[C@@H]3CCN(CC)CC3(F)F)[nH]n12
InChIInChI=1S/C22H25F4N9/c1-3-33-8-7-16(22(25,26)11-33)30-21-31-19(27)18-13(6-9-35(18)32-21)14-4-5-15-20(29-14)34(10-17(23)24)12(2)28-15/h4-6,9,16-17H,3,7-8,10-11H2,1-2H3,(H3,27,30,31,32)/t16-/m1/s1/i9D
InChIKeyQYFWETCECAJBQW-XNDVBMNDSA-N
XLogP2.86
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Related Compounds

7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(3R)-4,4-difluoro-1-methylpyrrolidin-3-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 171733802
7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 171733919
7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 171733927
(3R)-3-[[4-amino-7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]-1-methylpiperidin-2-one
CID 171733684
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
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-ethyl-3,3-difluoropyrrolidine
CID 171550892
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;(3R)-1-ethyl-3-fluoropyrrolidine
CID 171552268
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551544
2-[4-[[7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-methylimino-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]cyclohexyl]propan-2-ol
CID 171733844
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551470
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
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[1-(3-methyloxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171552154

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-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 171733960) is 7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine is [2H]c1cc(-c2ccc3nc(C)n(CC(F)F)c3n2)c2c(N)n/c(=N\[C@@H]3CCN(CC)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-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is QYFWETCECAJBQW-XNDVBMNDSA-N. The full InChI is InChI=1S/C22H25F4N9/c1-3-33-8-7-16(22(25,26)11-33)30-21-31-19(27)18-13(6-9-35(18)32-21)14-4-5-15-20(29-14)34(10-17(23)24)12(2)28-15/h4-6,9,16-17H,3,7-8,10-11H2,1-2H3,(H3,27,30,31,32)/t16-/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-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 492.50 g/mol, XLogP of 2.86, 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-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 171733960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).