(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

C20H21F2N9O — CID 171551433

IUPAC(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
SMILESCc1nc2ccc(-c3ccn4nc(N[C@H]5CCN(C)C5=O)nc(N)c34)nc2n1CC(F)F
InChIInChI=1S/C20H21F2N9O/c1-10-24-13-4-3-12(25-18(13)30(10)9-15(21)22)11-5-8-31-16(11)17(23)27-20(28-31)26-14-6-7-29(2)19(14)32/h3-5,8,14-15H,6-7,9H2,1-2H3,(H3,23,26,27,28)/t14-/m0/s1
InChIKeyWPTIQDUDPIWJAO-AWEZNQCLSA-N
MW441.45 g/mol
LogP1.94
Rot. Bonds5

About (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

(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 (PubChem CID 171551433) has the molecular formula C20H21F2N9O and a molecular weight of 441.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171551433
Molecular FormulaC20H21F2N9O
Molecular Weight441.45 g/mol
Exact Mass441.18
IUPAC Name(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
SMILESCc1nc2ccc(-c3ccn4nc(N[C@H]5CCN(C)C5=O)nc(N)c34)nc2n1CC(F)F
InChIInChI=1S/C20H21F2N9O/c1-10-24-13-4-3-12(25-18(13)30(10)9-15(21)22)11-5-8-31-16(11)17(23)27-20(28-31)26-14-6-7-29(2)19(14)32/h3-5,8,14-15H,6-7,9H2,1-2H3,(H3,23,26,27,28)/t14-/m0/s1
InChIKeyWPTIQDUDPIWJAO-AWEZNQCLSA-N
XLogP1.94
TPSA119.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
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)-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)-3-fluoro-1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171552257
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]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;(3R)-1-ethyl-3-fluoropyrrolidine
CID 171552268
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
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551483
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc2ccc(-c3ccn4nc(N[C@H]5CCN(C)C5=O)nc(N)c34)nc2n1CC(F)F.
What is the InChIKey of (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?
The InChIKey is WPTIQDUDPIWJAO-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21F2N9O/c1-10-24-13-4-3-12(25-18(13)30(10)9-15(21)22)11-5-8-31-16(11)17(23)27-20(28-31)26-14-6-7-29(2)19(14)32/h3-5,8,14-15H,6-7,9H2,1-2H3,(H3,23,26,27,28)/t14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 441.45 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171551433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).