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

C21H24F3N9 — CID 171733919

IUPAC7-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
SMILES[2H]c1cc(-c2ccc3nc(C)n(CC(F)F)c3n2)c2c(N)n/c(=N\[C@@H]3CN(CC)C[C@@H]3F)[nH]n12
InChIInChI=1S/C21H24F3N9/c1-3-31-8-13(22)16(9-31)28-21-29-19(25)18-12(6-7-33(18)30-21)14-4-5-15-20(27-14)32(10-17(23)24)11(2)26-15/h4-7,13,16-17H,3,8-10H2,1-2H3,(H3,25,28,29,30)/t13-,16+/m0/s1/i7D
InChIKeyYMOCPSXFZODYFS-GUMBOBJSSA-N
MW460.49 g/mol
LogP2.17
Rot. Bonds5

About 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

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 (PubChem CID 171733919) has the molecular formula C21H24F3N9 and a molecular weight of 460.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID171733919
Molecular FormulaC21H24F3N9
Molecular Weight460.49 g/mol
Exact Mass460.22
IUPAC Name7-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
SMILES[2H]c1cc(-c2ccc3nc(C)n(CC(F)F)c3n2)c2c(N)n/c(=N\[C@@H]3CN(CC)C[C@@H]3F)[nH]n12
InChIInChI=1S/C21H24F3N9/c1-3-31-8-13(22)16(9-31)28-21-29-19(25)18-12(6-7-33(18)30-21)14-4-5-15-20(27-14)32(10-17(23)24)11(2)26-15/h4-7,13,16-17H,3,8-10H2,1-2H3,(H3,25,28,29,30)/t13-,16+/m0/s1/i7D
InChIKeyYMOCPSXFZODYFS-GUMBOBJSSA-N
XLogP2.17
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.17
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,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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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,4S)-1-ethyl-4-fluoropyrrolidin-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,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 171733919) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1cc(-c2ccc3nc(C)n(CC(F)F)c3n2)c2c(N)n/c(=N\[C@@H]3CN(CC)C[C@@H]3F)[nH]n12.
What is the InChIKey of 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?
The InChIKey is YMOCPSXFZODYFS-GUMBOBJSSA-N. The full InChI is InChI=1S/C21H24F3N9/c1-3-31-8-13(22)16(9-31)28-21-29-19(25)18-12(6-7-33(18)30-21)14-4-5-15-20(27-14)32(10-17(23)24)11(2)26-15/h4-7,13,16-17H,3,8-10H2,1-2H3,(H3,25,28,29,30)/t13-,16+/m0/s1/i7D.
What are the key properties of 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?
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 has a molecular weight of 460.49 g/mol, XLogP of 2.17, 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-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 171733919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).