1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide

C26H24FN5O3 — CID 118696952

IUPAC1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide
SMILESC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4ccc5c(c4)OCCO5)cc23)C1)c1ccc(F)cc1
InChIInChI=1S/C26H24FN5O3/c1-16(17-2-5-21(27)6-3-17)30-26(33)20-12-31(13-20)25-22-10-19(14-32(22)29-15-28-25)18-4-7-23-24(11-18)35-9-8-34-23/h2-7,10-11,14-16,20H,8-9,12-13H2,1H3,(H,30,33)/t16-/m0/s1
InChIKeyKZXVBIVUBBQWQK-INIZCTEOSA-N
MW473.51 g/mol
LogP3.62
Rot. Bonds5

About 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide

1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide (PubChem CID 118696952) has the molecular formula C26H24FN5O3 and a molecular weight of 473.51 g/mol. Its IUPAC name is 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide
PubChem CID118696952
Molecular FormulaC26H24FN5O3
Molecular Weight473.51 g/mol
Exact Mass473.19
IUPAC Name1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide
SMILESC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4ccc5c(c4)OCCO5)cc23)C1)c1ccc(F)cc1
InChIInChI=1S/C26H24FN5O3/c1-16(17-2-5-21(27)6-3-17)30-26(33)20-12-31(13-20)25-22-10-19(14-32(22)29-15-28-25)18-4-7-23-24(11-18)35-9-8-34-23/h2-7,10-11,14-16,20H,8-9,12-13H2,1H3,(H,30,33)/t16-/m0/s1
InChIKeyKZXVBIVUBBQWQK-INIZCTEOSA-N
XLogP3.62
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide?
The IUPAC name of 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide (CID 118696952) is 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide?
The canonical SMILES for 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide is C[C@H](NC(=O)C1CN(c2ncnn3cc(-c4ccc5c(c4)OCCO5)cc23)C1)c1ccc(F)cc1.
What is the InChIKey of 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide?
The InChIKey is KZXVBIVUBBQWQK-INIZCTEOSA-N. The full InChI is InChI=1S/C26H24FN5O3/c1-16(17-2-5-21(27)6-3-17)30-26(33)20-12-31(13-20)25-22-10-19(14-32(22)29-15-28-25)18-4-7-23-24(11-18)35-9-8-34-23/h2-7,10-11,14-16,20H,8-9,12-13H2,1H3,(H,30,33)/t16-/m0/s1.
What are the key properties of 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide?
1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide has a molecular weight of 473.51 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide is sourced from PubChem (CID 118696952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).