5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[1-(3-ethyloxetan-3-yl)-3-fluoropiperidin-4-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C25H29F4N9O — CID 171552171

IUPAC5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[1-(3-ethyloxetan-3-yl)-3-fluoropiperidin-4-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCCC1(N2CCC(Nc3nc(N)c4c(-c5ccc6nc(C)n(CC(F)F)c6n5)c(F)cn4n3)C(F)C2)COC1
InChIInChI=1S/C25H29F4N9O/c1-3-25(11-39-12-25)36-7-6-16(14(26)8-36)33-24-34-22(30)21-20(15(27)9-38(21)35-24)17-4-5-18-23(32-17)37(10-19(28)29)13(2)31-18/h4-5,9,14,16,19H,3,6-8,10-12H2,1-2H3,(H3,30,33,34,35)
InChIKeyDXVNRODFOGLATP-UHFFFAOYSA-N
MW547.56 g/mol
LogP3.44
Rot. Bonds7

About 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[1-(3-ethyloxetan-3-yl)-3-fluoropiperidin-4-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[1-(3-ethyloxetan-3-yl)-3-fluoropiperidin-4-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171552171) has the molecular formula C25H29F4N9O and a molecular weight of 547.56 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[1-(3-ethyloxetan-3-yl)-3-fluoropiperidin-4-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[1-(3-ethyloxetan-3-yl)-3-fluoropiperidin-4-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID171552171
Molecular FormulaC25H29F4N9O
Molecular Weight547.56 g/mol
Exact Mass547.24
IUPAC Name5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[1-(3-ethyloxetan-3-yl)-3-fluoropiperidin-4-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCCC1(N2CCC(Nc3nc(N)c4c(-c5ccc6nc(C)n(CC(F)F)c6n5)c(F)cn4n3)C(F)C2)COC1
InChIInChI=1S/C25H29F4N9O/c1-3-25(11-39-12-25)36-7-6-16(14(26)8-36)33-24-34-22(30)21-20(15(27)9-38(21)35-24)17-4-5-18-23(32-17)37(10-19(28)29)13(2)31-18/h4-5,9,14,16,19H,3,6-8,10-12H2,1-2H3,(H3,30,33,34,35)
InChIKeyDXVNRODFOGLATP-UHFFFAOYSA-N
XLogP3.44
TPSA111.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[1-(3-ethyloxetan-3-yl)-3-fluoropiperidin-4-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine with MolForge

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Related Compounds

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
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]-6-fluoro-2-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171552014
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-[(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)triazolo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-(3-propan-2-yloxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551694
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551200
2-N-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733777
2-N-[1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-6-fluoro-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1,1-difluoropropane;ethane
CID 171551491
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
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-(2,2-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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[1-(3-ethyloxetan-3-yl)-3-fluoropiperidin-4-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[1-(3-ethyloxetan-3-yl)-3-fluoropiperidin-4-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171552171) is 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[1-(3-ethyloxetan-3-yl)-3-fluoropiperidin-4-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[1-(3-ethyloxetan-3-yl)-3-fluoropiperidin-4-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[1-(3-ethyloxetan-3-yl)-3-fluoropiperidin-4-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CCC1(N2CCC(Nc3nc(N)c4c(-c5ccc6nc(C)n(CC(F)F)c6n5)c(F)cn4n3)C(F)C2)COC1.
What is the InChIKey of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[1-(3-ethyloxetan-3-yl)-3-fluoropiperidin-4-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is DXVNRODFOGLATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N9O/c1-3-25(11-39-12-25)36-7-6-16(14(26)8-36)33-24-34-22(30)21-20(15(27)9-38(21)35-24)17-4-5-18-23(32-17)37(10-19(28)29)13(2)31-18/h4-5,9,14,16,19H,3,6-8,10-12H2,1-2H3,(H3,30,33,34,35).
What are the key properties of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[1-(3-ethyloxetan-3-yl)-3-fluoropiperidin-4-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[1-(3-ethyloxetan-3-yl)-3-fluoropiperidin-4-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 547.56 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[1-(3-ethyloxetan-3-yl)-3-fluoropiperidin-4-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171552171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).