1-[4-[[4-(2,2-difluoroethoxy)-5-[6-(ethenylamino)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone

C22H25F2N7O2 — CID 170642006

IUPAC1-[4-[[4-(2,2-difluoroethoxy)-5-[6-(ethenylamino)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
SMILESC=CNc1ccc(-c2ccn3nc(NC4CCN(C(C)=O)CC4)nc(OCC(F)F)c23)cn1
InChIInChI=1S/C22H25F2N7O2/c1-3-25-19-5-4-15(12-26-19)17-8-11-31-20(17)21(33-13-18(23)24)28-22(29-31)27-16-6-9-30(10-7-16)14(2)32/h3-5,8,11-12,16,18H,1,6-7,9-10,13H2,2H3,(H,25,26)(H,27,29)
InChIKeyAQJGJDDGVDJKJX-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.41
Rot. Bonds8

About 1-[4-[[4-(2,2-difluoroethoxy)-5-[6-(ethenylamino)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone

1-[4-[[4-(2,2-difluoroethoxy)-5-[6-(ethenylamino)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone (PubChem CID 170642006) has the molecular formula C22H25F2N7O2 and a molecular weight of 457.49 g/mol. Its IUPAC name is 1-[4-[[4-(2,2-difluoroethoxy)-5-[6-(ethenylamino)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(2,2-difluoroethoxy)-5-[6-(ethenylamino)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
PubChem CID170642006
Molecular FormulaC22H25F2N7O2
Molecular Weight457.49 g/mol
Exact Mass457.20
IUPAC Name1-[4-[[4-(2,2-difluoroethoxy)-5-[6-(ethenylamino)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
SMILESC=CNc1ccc(-c2ccn3nc(NC4CCN(C(C)=O)CC4)nc(OCC(F)F)c23)cn1
InChIInChI=1S/C22H25F2N7O2/c1-3-25-19-5-4-15(12-26-19)17-8-11-31-20(17)21(33-13-18(23)24)28-22(29-31)27-16-6-9-30(10-7-16)14(2)32/h3-5,8,11-12,16,18H,1,6-7,9-10,13H2,2H3,(H,25,26)(H,27,29)
InChIKeyAQJGJDDGVDJKJX-UHFFFAOYSA-N
XLogP3.41
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[4-(2,2-difluoroethoxy)-5-[6-(ethenylamino)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2,2-difluoroethoxy)-5-[6-(ethenylamino)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-(2,2-difluoroethoxy)-5-[6-(ethenylamino)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone (CID 170642006) is 1-[4-[[4-(2,2-difluoroethoxy)-5-[6-(ethenylamino)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-(2,2-difluoroethoxy)-5-[6-(ethenylamino)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-(2,2-difluoroethoxy)-5-[6-(ethenylamino)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone is C=CNc1ccc(-c2ccn3nc(NC4CCN(C(C)=O)CC4)nc(OCC(F)F)c23)cn1.
What is the InChIKey of 1-[4-[[4-(2,2-difluoroethoxy)-5-[6-(ethenylamino)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is AQJGJDDGVDJKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O2/c1-3-25-19-5-4-15(12-26-19)17-8-11-31-20(17)21(33-13-18(23)24)28-22(29-31)27-16-6-9-30(10-7-16)14(2)32/h3-5,8,11-12,16,18H,1,6-7,9-10,13H2,2H3,(H,25,26)(H,27,29).
What are the key properties of 1-[4-[[4-(2,2-difluoroethoxy)-5-[6-(ethenylamino)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[4-(2,2-difluoroethoxy)-5-[6-(ethenylamino)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 457.49 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2,2-difluoroethoxy)-5-[6-(ethenylamino)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 170642006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).