5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3,3-difluoropiperidin-1-yl)ethanone

C22H25F4N9O — CID 171551584

IUPAC5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3,3-difluoropiperidin-1-yl)ethanone
SMILESCC(=O)N1CCCC(F)(F)C1.CNc1nc(N)nn2ccc(-c3ccc4ncn(CC(F)F)c4n3)c12
InChIInChI=1S/C15H14F2N8.C7H11F2NO/c1-19-13-12-8(4-5-25(12)23-15(18)22-13)9-2-3-10-14(21-9)24(7-20-10)6-11(16)17;1-6(11)10-4-2-3-7(8,9)5-10/h2-5,7,11H,6H2,1H3,(H3,18,19,22,23);2-5H2,1H3
InChIKeyDNYMJDNELJXZTF-UHFFFAOYSA-N
MW507.50 g/mol
LogP3.29
Rot. Bonds4

About 5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3,3-difluoropiperidin-1-yl)ethanone

5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3,3-difluoropiperidin-1-yl)ethanone (PubChem CID 171551584) has the molecular formula C22H25F4N9O and a molecular weight of 507.50 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3,3-difluoropiperidin-1-yl)ethanone.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3,3-difluoropiperidin-1-yl)ethanone
PubChem CID171551584
Molecular FormulaC22H25F4N9O
Molecular Weight507.50 g/mol
Exact Mass507.21
IUPAC Name5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3,3-difluoropiperidin-1-yl)ethanone
SMILESCC(=O)N1CCCC(F)(F)C1.CNc1nc(N)nn2ccc(-c3ccc4ncn(CC(F)F)c4n3)c12
InChIInChI=1S/C15H14F2N8.C7H11F2NO/c1-19-13-12-8(4-5-25(12)23-15(18)22-13)9-2-3-10-14(21-9)24(7-20-10)6-11(16)17;1-6(11)10-4-2-3-7(8,9)5-10/h2-5,7,11H,6H2,1H3,(H3,18,19,22,23);2-5H2,1H3
InChIKeyDNYMJDNELJXZTF-UHFFFAOYSA-N
XLogP3.29
TPSA119.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3,3-difluoropiperidin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3,3-difluoropiperidin-1-yl)ethanone?
The IUPAC name of 5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3,3-difluoropiperidin-1-yl)ethanone (CID 171551584) is 5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3,3-difluoropiperidin-1-yl)ethanone.
What is the SMILES notation for 5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3,3-difluoropiperidin-1-yl)ethanone?
The canonical SMILES for 5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3,3-difluoropiperidin-1-yl)ethanone is CC(=O)N1CCCC(F)(F)C1.CNc1nc(N)nn2ccc(-c3ccc4ncn(CC(F)F)c4n3)c12.
What is the InChIKey of 5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3,3-difluoropiperidin-1-yl)ethanone?
The InChIKey is DNYMJDNELJXZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N8.C7H11F2NO/c1-19-13-12-8(4-5-25(12)23-15(18)22-13)9-2-3-10-14(21-9)24(7-20-10)6-11(16)17;1-6(11)10-4-2-3-7(8,9)5-10/h2-5,7,11H,6H2,1H3,(H3,18,19,22,23);2-5H2,1H3.
What are the key properties of 5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3,3-difluoropiperidin-1-yl)ethanone?
5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3,3-difluoropiperidin-1-yl)ethanone has a molecular weight of 507.50 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3,3-difluoropiperidin-1-yl)ethanone is sourced from PubChem (CID 171551584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).