(3R)-3-[[4-amino-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one

C20H20F3N9O — CID 171733631

IUPAC(3R)-3-[[4-amino-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one
SMILESCc1nc2ccc(-c3ccn4nc(N[C@@H]5CCN(C)C5=O)nc(N)c34)nc2n1CC(F)(F)F
InChIInChI=1S/C20H20F3N9O/c1-10-25-13-4-3-12(26-17(13)31(10)9-20(21,22)23)11-5-8-32-15(11)16(24)28-19(29-32)27-14-6-7-30(2)18(14)33/h3-5,8,14H,6-7,9H2,1-2H3,(H3,24,27,28,29)/t14-/m1/s1
InChIKeyYQLLCORJKUZLME-CQSZACIVSA-N
MW459.44 g/mol
LogP2.24
Rot. Bonds4

About (3R)-3-[[4-amino-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one

(3R)-3-[[4-amino-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one (PubChem CID 171733631) has the molecular formula C20H20F3N9O and a molecular weight of 459.44 g/mol. Its IUPAC name is (3R)-3-[[4-amino-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[[4-amino-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one
PubChem CID171733631
Molecular FormulaC20H20F3N9O
Molecular Weight459.44 g/mol
Exact Mass459.17
IUPAC Name(3R)-3-[[4-amino-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one
SMILESCc1nc2ccc(-c3ccn4nc(N[C@@H]5CCN(C)C5=O)nc(N)c34)nc2n1CC(F)(F)F
InChIInChI=1S/C20H20F3N9O/c1-10-25-13-4-3-12(26-17(13)31(10)9-20(21,22)23)11-5-8-32-15(11)16(24)28-19(29-32)27-14-6-7-30(2)18(14)33/h3-5,8,14H,6-7,9H2,1-2H3,(H3,24,27,28,29)/t14-/m1/s1
InChIKeyYQLLCORJKUZLME-CQSZACIVSA-N
XLogP2.24
TPSA119.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[[4-amino-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one with MolForge

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Related Compounds

(3S)-3-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one
CID 171551433
2-N-[4-(2-methoxyethoxy)cyclohexyl]-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171552080
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
(3R)-3-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpiperidin-2-one
CID 171552079
ethane;1-methylcyclohexan-1-ol;5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171552180
1-[(4R)-4-[[4-amino-5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone
CID 171551954
(3R)-3-fluoro-1-(oxetan-3-yl)piperidine;5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551704
5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178001134
2-[4-[[4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol
CID 178000953
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
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-(1-oxaspiro[3.5]nonan-7-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551537
2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551263

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-amino-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[[4-amino-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one (CID 171733631) is (3R)-3-[[4-amino-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[[4-amino-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[[4-amino-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one is Cc1nc2ccc(-c3ccn4nc(N[C@@H]5CCN(C)C5=O)nc(N)c34)nc2n1CC(F)(F)F.
What is the InChIKey of (3R)-3-[[4-amino-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one?
The InChIKey is YQLLCORJKUZLME-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20F3N9O/c1-10-25-13-4-3-12(26-17(13)31(10)9-20(21,22)23)11-5-8-32-15(11)16(24)28-19(29-32)27-14-6-7-30(2)18(14)33/h3-5,8,14H,6-7,9H2,1-2H3,(H3,24,27,28,29)/t14-/m1/s1.
What are the key properties of (3R)-3-[[4-amino-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one?
(3R)-3-[[4-amino-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one has a molecular weight of 459.44 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-amino-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 171733631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).