5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C22H24F4N10O — CID 178001223

IUPAC5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCNc1nc(NC2CCN(C3COC3)CC2F)nn2cc(F)c(-c3ccc4nnn(CC(F)F)c4n3)c12
InChIInChI=1S/C22H24F4N10O/c1-27-20-19-18(15-2-3-16-21(28-15)36(33-31-16)8-17(25)26)13(24)7-35(19)32-22(30-20)29-14-4-5-34(6-12(14)23)11-9-37-10-11/h2-3,7,11-12,14,17H,4-6,8-10H2,1H3,(H2,27,29,30,32)
InChIKeyXKSOCNOYAKBBOC-UHFFFAOYSA-N
MW520.50 g/mol
LogP2.20
Rot. Bonds7

About 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 178001223) has the molecular formula C22H24F4N10O and a molecular weight of 520.50 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID178001223
Molecular FormulaC22H24F4N10O
Molecular Weight520.50 g/mol
Exact Mass520.21
IUPAC Name5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCNc1nc(NC2CCN(C3COC3)CC2F)nn2cc(F)c(-c3ccc4nnn(CC(F)F)c4n3)c12
InChIInChI=1S/C22H24F4N10O/c1-27-20-19-18(15-2-3-16-21(28-15)36(33-31-16)8-17(25)26)13(24)7-35(19)32-22(30-20)29-14-4-5-34(6-12(14)23)11-9-37-10-11/h2-3,7,11-12,14,17H,4-6,8-10H2,1H3,(H2,27,29,30,32)
InChIKeyXKSOCNOYAKBBOC-UHFFFAOYSA-N
XLogP2.20
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.50
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 178001223) is 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CNc1nc(NC2CCN(C3COC3)CC2F)nn2cc(F)c(-c3ccc4nnn(CC(F)F)c4n3)c12.
What is the InChIKey of 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is XKSOCNOYAKBBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N10O/c1-27-20-19-18(15-2-3-16-21(28-15)36(33-31-16)8-17(25)26)13(24)7-35(19)32-22(30-20)29-14-4-5-34(6-12(14)23)11-9-37-10-11/h2-3,7,11-12,14,17H,4-6,8-10H2,1H3,(H2,27,29,30,32).
What are the key properties of 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 520.50 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 178001223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).