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

C20H22F3N9 — CID 171733927

IUPAC7-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
SMILES[2H]c1cc(-c2ccc3nc(C)n(CC(F)F)c3n2)c2c(N)n/c(=N\[C@@H]3CN(C)C[C@@H]3F)[nH]n12
InChIInChI=1S/C20H22F3N9/c1-10-25-14-4-3-13(26-19(14)31(10)9-16(22)23)11-5-6-32-17(11)18(24)28-20(29-32)27-15-8-30(2)7-12(15)21/h3-6,12,15-16H,7-9H2,1-2H3,(H3,24,27,28,29)/t12-,15+/m0/s1/i6D
InChIKeyBJXLUMQCMFONRV-LTUFVBKMSA-N
MW446.46 g/mol
LogP1.78
Rot. Bonds4

About 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

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 (PubChem CID 171733927) has the molecular formula C20H22F3N9 and a molecular weight of 446.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID171733927
Molecular FormulaC20H22F3N9
Molecular Weight446.46 g/mol
Exact Mass446.20
IUPAC Name7-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
SMILES[2H]c1cc(-c2ccc3nc(C)n(CC(F)F)c3n2)c2c(N)n/c(=N\[C@@H]3CN(C)C[C@@H]3F)[nH]n12
InChIInChI=1S/C20H22F3N9/c1-10-25-14-4-3-13(26-19(14)31(10)9-16(22)23)11-5-6-32-17(11)18(24)28-20(29-32)27-15-8-30(2)7-12(15)21/h3-6,12,15-16H,7-9H2,1-2H3,(H3,24,27,28,29)/t12-,15+/m0/s1/i6D
InChIKeyBJXLUMQCMFONRV-LTUFVBKMSA-N
XLogP1.78
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 51.78
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)-4-fluoro-1-methylpyrrolidin-3-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)-4,4-difluoro-1-methylpyrrolidin-3-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 171733802
(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-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 171733960
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
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;(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-N-[(3R,4S)-3-fluoro-1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171552257
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-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551948
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

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)-4-fluoro-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,4S)-4-fluoro-1-methylpyrrolidin-3-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 171733927) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1cc(-c2ccc3nc(C)n(CC(F)F)c3n2)c2c(N)n/c(=N\[C@@H]3CN(C)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)-4-fluoro-1-methylpyrrolidin-3-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is BJXLUMQCMFONRV-LTUFVBKMSA-N. The full InChI is InChI=1S/C20H22F3N9/c1-10-25-14-4-3-13(26-19(14)31(10)9-16(22)23)11-5-6-32-17(11)18(24)28-20(29-32)27-15-8-30(2)7-12(15)21/h3-6,12,15-16H,7-9H2,1-2H3,(H3,24,27,28,29)/t12-,15+/m0/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,4S)-4-fluoro-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,4S)-4-fluoro-1-methylpyrrolidin-3-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 446.46 g/mol, XLogP of 1.78, 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,4S)-4-fluoro-1-methylpyrrolidin-3-yl]imino-1H-pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 171733927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).