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

C22H28F2N10O — CID 178001084

IUPAC5-(3-ethyltriazolo[4,5-b]pyridin-5-yl)-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3-fluoro-3-methylpiperidin-1-yl)ethanone
SMILESCC(=O)N1CCCC(C)(F)C1.CCn1nnc2ccc(-c3c(F)cn4nc(N)nc(NC)c34)nc21
InChIInChI=1S/C14H14FN9.C8H14FNO/c1-3-23-13-9(20-22-23)5-4-8(18-13)10-7(15)6-24-11(10)12(17-2)19-14(16)21-24;1-7(11)10-5-3-4-8(2,9)6-10/h4-6H,3H2,1-2H3,(H3,16,17,19,21);3-6H2,1-2H3
InChIKeyPZSCIODEEGOSPQ-UHFFFAOYSA-N
MW486.53 g/mol
LogP2.68
Rot. Bonds3

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

5-(3-ethyltriazolo[4,5-b]pyridin-5-yl)-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3-fluoro-3-methylpiperidin-1-yl)ethanone (PubChem CID 178001084) has the molecular formula C22H28F2N10O and a molecular weight of 486.53 g/mol. Its IUPAC name is 5-(3-ethyltriazolo[4,5-b]pyridin-5-yl)-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3-fluoro-3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name5-(3-ethyltriazolo[4,5-b]pyridin-5-yl)-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3-fluoro-3-methylpiperidin-1-yl)ethanone
PubChem CID178001084
Molecular FormulaC22H28F2N10O
Molecular Weight486.53 g/mol
Exact Mass486.24
IUPAC Name5-(3-ethyltriazolo[4,5-b]pyridin-5-yl)-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3-fluoro-3-methylpiperidin-1-yl)ethanone
SMILESCC(=O)N1CCCC(C)(F)C1.CCn1nnc2ccc(-c3c(F)cn4nc(N)nc(NC)c34)nc21
InChIInChI=1S/C14H14FN9.C8H14FNO/c1-3-23-13-9(20-22-23)5-4-8(18-13)10-7(15)6-24-11(10)12(17-2)19-14(16)21-24;1-7(11)10-5-3-4-8(2,9)6-10/h4-6H,3H2,1-2H3,(H3,16,17,19,21);3-6H2,1-2H3
InChIKeyPZSCIODEEGOSPQ-UHFFFAOYSA-N
XLogP2.68
TPSA132.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-(3-ethyltriazolo[4,5-b]pyridin-5-yl)-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3-fluoro-3-methylpiperidin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyltriazolo[4,5-b]pyridin-5-yl)-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3-fluoro-3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 5-(3-ethyltriazolo[4,5-b]pyridin-5-yl)-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3-fluoro-3-methylpiperidin-1-yl)ethanone (CID 178001084) is 5-(3-ethyltriazolo[4,5-b]pyridin-5-yl)-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3-fluoro-3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 5-(3-ethyltriazolo[4,5-b]pyridin-5-yl)-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3-fluoro-3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 5-(3-ethyltriazolo[4,5-b]pyridin-5-yl)-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3-fluoro-3-methylpiperidin-1-yl)ethanone is CC(=O)N1CCCC(C)(F)C1.CCn1nnc2ccc(-c3c(F)cn4nc(N)nc(NC)c34)nc21.
What is the InChIKey of 5-(3-ethyltriazolo[4,5-b]pyridin-5-yl)-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3-fluoro-3-methylpiperidin-1-yl)ethanone?
The InChIKey is PZSCIODEEGOSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN9.C8H14FNO/c1-3-23-13-9(20-22-23)5-4-8(18-13)10-7(15)6-24-11(10)12(17-2)19-14(16)21-24;1-7(11)10-5-3-4-8(2,9)6-10/h4-6H,3H2,1-2H3,(H3,16,17,19,21);3-6H2,1-2H3.
What are the key properties of 5-(3-ethyltriazolo[4,5-b]pyridin-5-yl)-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3-fluoro-3-methylpiperidin-1-yl)ethanone?
5-(3-ethyltriazolo[4,5-b]pyridin-5-yl)-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3-fluoro-3-methylpiperidin-1-yl)ethanone has a molecular weight of 486.53 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethyltriazolo[4,5-b]pyridin-5-yl)-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3-fluoro-3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 178001084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).