6-fluoro-3-(methoxymethyl)-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C22H22FN5O4 — CID 154991642

IUPAC6-fluoro-3-(methoxymethyl)-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOCC1COc2cc(C(=O)Nc3cccc(-c4nnc5n4CCCC5)n3)c(F)cc2O1
InChIInChI=1S/C22H22FN5O4/c1-30-11-13-12-31-17-9-14(15(23)10-18(17)32-13)22(29)25-19-6-4-5-16(24-19)21-27-26-20-7-2-3-8-28(20)21/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3,(H,24,25,29)
InChIKeyQNSIYBLEKMCYRP-UHFFFAOYSA-N
MW439.45 g/mol
LogP2.85
Rot. Bonds5

About 6-fluoro-3-(methoxymethyl)-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

6-fluoro-3-(methoxymethyl)-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 154991642) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is 6-fluoro-3-(methoxymethyl)-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name6-fluoro-3-(methoxymethyl)-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID154991642
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC Name6-fluoro-3-(methoxymethyl)-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOCC1COc2cc(C(=O)Nc3cccc(-c4nnc5n4CCCC5)n3)c(F)cc2O1
InChIInChI=1S/C22H22FN5O4/c1-30-11-13-12-31-17-9-14(15(23)10-18(17)32-13)22(29)25-19-6-4-5-16(24-19)21-27-26-20-7-2-3-8-28(20)21/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3,(H,24,25,29)
InChIKeyQNSIYBLEKMCYRP-UHFFFAOYSA-N
XLogP2.85
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-fluoro-3-(methoxymethyl)-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

6-fluoro-2-(propan-2-yloxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 154991539
N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155157867
N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155157716
7-N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-2-N-ethyl-6-fluoro-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide
CID 155157955
(2S)-6-fluoro-2-(morpholin-4-ylmethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 154991690
2-bromoethanol;carbanide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(2-hydroxyethoxy)-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]benzamide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-hydroxy-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]benzamide;tungsten
CID 157151724
1-bromo-2-fluoroethane;carbanide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(2-fluoroethoxy)-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]benzamide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-hydroxy-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]benzamide;tungsten
CID 157428194
N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-2-[(3S)-3-hydroxybutanoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155157464
N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155157674
(2-hydroxy-2-methylpropyl) 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155157823
oxolan-3-yl 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155157686
N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-[2-(oxolan-3-yl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155700609

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(methoxymethyl)-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 6-fluoro-3-(methoxymethyl)-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 154991642) is 6-fluoro-3-(methoxymethyl)-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 6-fluoro-3-(methoxymethyl)-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 6-fluoro-3-(methoxymethyl)-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COCC1COc2cc(C(=O)Nc3cccc(-c4nnc5n4CCCC5)n3)c(F)cc2O1.
What is the InChIKey of 6-fluoro-3-(methoxymethyl)-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is QNSIYBLEKMCYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-30-11-13-12-31-17-9-14(15(23)10-18(17)32-13)22(29)25-19-6-4-5-16(24-19)21-27-26-20-7-2-3-8-28(20)21/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3,(H,24,25,29).
What are the key properties of 6-fluoro-3-(methoxymethyl)-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
6-fluoro-3-(methoxymethyl)-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 439.45 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(methoxymethyl)-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 154991642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).