5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoro-4-methylpiperidin-1-yl]ethanone

C22H26F4N10O — CID 178000743

IUPAC5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoro-4-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C)[C@@H](F)C1.CNc1nc(N)nn2cc(F)c(-c3ccc4nnn(CC(F)F)c4n3)c12
InChIInChI=1S/C14H12F3N9.C8H14FNO/c1-19-12-11-10(6(15)4-25(11)23-14(18)21-12)7-2-3-8-13(20-7)26(24-22-8)5-9(16)17;1-6-3-4-10(7(2)11)5-8(6)9/h2-4,9H,5H2,1H3,(H3,18,19,21,23);6,8H,3-5H2,1-2H3/t;6?,8-/m.0/s1
InChIKeyCXRWQNODAGJJAM-OEHCSORGSA-N
MW522.51 g/mol
LogP2.78
Rot. Bonds4

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

5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoro-4-methylpiperidin-1-yl]ethanone (PubChem CID 178000743) has the molecular formula C22H26F4N10O and a molecular weight of 522.51 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoro-4-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoro-4-methylpiperidin-1-yl]ethanone
PubChem CID178000743
Molecular FormulaC22H26F4N10O
Molecular Weight522.51 g/mol
Exact Mass522.22
IUPAC Name5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoro-4-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C)[C@@H](F)C1.CNc1nc(N)nn2cc(F)c(-c3ccc4nnn(CC(F)F)c4n3)c12
InChIInChI=1S/C14H12F3N9.C8H14FNO/c1-19-12-11-10(6(15)4-25(11)23-14(18)21-12)7-2-3-8-13(20-7)26(24-22-8)5-9(16)17;1-6-3-4-10(7(2)11)5-8(6)9/h2-4,9H,5H2,1H3,(H3,18,19,21,23);6,8H,3-5H2,1-2H3/t;6?,8-/m.0/s1
InChIKeyCXRWQNODAGJJAM-OEHCSORGSA-N
XLogP2.78
TPSA132.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoro-4-methylpiperidin-1-yl]ethanone 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-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoro-4-methylpiperidin-1-yl]ethanone?
The IUPAC name of 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoro-4-methylpiperidin-1-yl]ethanone (CID 178000743) is 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoro-4-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoro-4-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoro-4-methylpiperidin-1-yl]ethanone is CC(=O)N1CCC(C)[C@@H](F)C1.CNc1nc(N)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-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoro-4-methylpiperidin-1-yl]ethanone?
The InChIKey is CXRWQNODAGJJAM-OEHCSORGSA-N. The full InChI is InChI=1S/C14H12F3N9.C8H14FNO/c1-19-12-11-10(6(15)4-25(11)23-14(18)21-12)7-2-3-8-13(20-7)26(24-22-8)5-9(16)17;1-6-3-4-10(7(2)11)5-8(6)9/h2-4,9H,5H2,1H3,(H3,18,19,21,23);6,8H,3-5H2,1-2H3/t;6?,8-/m.0/s1.
What are the key properties of 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoro-4-methylpiperidin-1-yl]ethanone?
5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoro-4-methylpiperidin-1-yl]ethanone has a molecular weight of 522.51 g/mol, XLogP of 2.78, 4 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)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoro-4-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 178000743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).