5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-ol

C22H25F4N9O — CID 171550855

IUPAC5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-ol
SMILESCNc1nc(NC2CCN(C)CC2(F)F)nn2c(O)cc(-c3ccc4nc(C)n(CC(F)F)c4n3)c12
InChIInChI=1S/C22H25F4N9O/c1-11-28-14-5-4-13(29-20(14)34(11)9-16(23)24)12-8-17(36)35-18(12)19(27-2)31-21(32-35)30-15-6-7-33(3)10-22(15,25)26/h4-5,8,15-16,36H,6-7,9-10H2,1-3H3,(H2,27,30,31,32)
InChIKeyBERQVDJJXOFXES-UHFFFAOYSA-N
MW507.50 g/mol
LogP3.21
Rot. Bonds6

About 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-ol

5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-ol (PubChem CID 171550855) has the molecular formula C22H25F4N9O and a molecular weight of 507.50 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-ol.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-ol
PubChem CID171550855
Molecular FormulaC22H25F4N9O
Molecular Weight507.50 g/mol
Exact Mass507.21
IUPAC Name5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-ol
SMILESCNc1nc(NC2CCN(C)CC2(F)F)nn2c(O)cc(-c3ccc4nc(C)n(CC(F)F)c4n3)c12
InChIInChI=1S/C22H25F4N9O/c1-11-28-14-5-4-13(29-20(14)34(11)9-16(23)24)12-8-17(36)35-18(12)19(27-2)31-21(32-35)30-15-6-7-33(3)10-22(15,25)26/h4-5,8,15-16,36H,6-7,9-10H2,1-3H3,(H2,27,30,31,32)
InChIKeyBERQVDJJXOFXES-UHFFFAOYSA-N
XLogP3.21
TPSA108.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-ol with MolForge

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Related Compounds

5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551544
4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-7-hydroxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile
CID 171551201
CID 171551406
CID 171551406
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R)-4,4-difluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551481
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
2-N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[3-(2-fluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733710
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
2-N-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-5-[3-(3,3-difluoropropyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178000685
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-N-methyl-2-N-(2-oxaspiro[3.5]nonan-7-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171550951
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-N-methyl-2-N-(1-oxaspiro[3.5]nonan-7-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551505
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 168773661
1-[(4R)-3,3-difluoro-4-[[6-fluoro-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]piperidin-1-yl]-2-hydroxyethanone
CID 178001082

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-ol?
The IUPAC name of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-ol (CID 171550855) is 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-ol.
What is the SMILES notation for 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-ol?
The canonical SMILES for 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-ol is CNc1nc(NC2CCN(C)CC2(F)F)nn2c(O)cc(-c3ccc4nc(C)n(CC(F)F)c4n3)c12.
What is the InChIKey of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-ol?
The InChIKey is BERQVDJJXOFXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N9O/c1-11-28-14-5-4-13(29-20(14)34(11)9-16(23)24)12-8-17(36)35-18(12)19(27-2)31-21(32-35)30-15-6-7-33(3)10-22(15,25)26/h4-5,8,15-16,36H,6-7,9-10H2,1-3H3,(H2,27,30,31,32).
What are the key properties of 5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-ol?
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-ol has a molecular weight of 507.50 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 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-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-ol is sourced from PubChem (CID 171550855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).