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

C20H21F4N9 — CID 171733802

IUPAC7-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
SMILES[2H]c1cc(-c2ccc3nc(C)n(CC(F)F)c3n2)c2c(N)n/c(=N\[C@@H]3CN(C)CC3(F)F)[nH]n12
InChIInChI=1S/C20H21F4N9/c1-10-26-13-4-3-12(27-18(13)32(10)8-15(21)22)11-5-6-33-16(11)17(25)29-19(30-33)28-14-7-31(2)9-20(14,23)24/h3-6,14-15H,7-9H2,1-2H3,(H3,25,28,29,30)/t14-/m1/s1/i6D
InChIKeyVSIBOJLJJTUAHD-XXOMNNTCSA-N
MW464.45 g/mol
LogP2.08
Rot. Bonds4

About 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

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 (PubChem CID 171733802) has the molecular formula C20H21F4N9 and a molecular weight of 464.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID171733802
Molecular FormulaC20H21F4N9
Molecular Weight464.45 g/mol
Exact Mass464.19
IUPAC Name7-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
SMILES[2H]c1cc(-c2ccc3nc(C)n(CC(F)F)c3n2)c2c(N)n/c(=N\[C@@H]3CN(C)CC3(F)F)[nH]n12
InChIInChI=1S/C20H21F4N9/c1-10-26-13-4-3-12(27-18(13)32(10)8-15(21)22)11-5-6-33-16(11)17(25)29-19(30-33)28-14-7-31(2)9-20(14,23)24/h3-6,14-15H,7-9H2,1-2H3,(H3,25,28,29,30)/t14-/m1/s1/i6D
InChIKeyVSIBOJLJJTUAHD-XXOMNNTCSA-N
XLogP2.08
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 52.08
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-[(3R)-4,4-difluoro-1-methylpyrrolidin-3-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-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 171733960
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
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
(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
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]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
4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-methylpyrrolo[2,1-f][1,2,4]triazin-7-ol
CID 171551250
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(E)-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-ylidene]amino]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 171551572
2-N-[(3R,4S)-1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551081
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-[(3R)-4,4-difluoro-1-methylpyrrolidin-3-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-[(3R)-4,4-difluoro-1-methylpyrrolidin-3-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 171733802) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1cc(-c2ccc3nc(C)n(CC(F)F)c3n2)c2c(N)n/c(=N\[C@@H]3CN(C)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-[(3R)-4,4-difluoro-1-methylpyrrolidin-3-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is VSIBOJLJJTUAHD-XXOMNNTCSA-N. The full InChI is InChI=1S/C20H21F4N9/c1-10-26-13-4-3-12(27-18(13)32(10)8-15(21)22)11-5-6-33-16(11)17(25)29-19(30-33)28-14-7-31(2)9-20(14,23)24/h3-6,14-15H,7-9H2,1-2H3,(H3,25,28,29,30)/t14-/m1/s1/i6D.
What are the key properties of 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?
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 has a molecular weight of 464.45 g/mol, XLogP of 2.08, 4 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-[(3R)-4,4-difluoro-1-methylpyrrolidin-3-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 171733802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).