2-(5-fluoro-2-pyridinyl)-1-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone

C20H27FN6O2 — CID 131681774

IUPAC2-(5-fluoro-2-pyridinyl)-1-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
SMILESCn1nnc2c1C(COCCN1CCCC1)CN(C(=O)Cc1ccc(F)cn1)C2
InChIInChI=1S/C20H27FN6O2/c1-25-20-15(14-29-9-8-26-6-2-3-7-26)12-27(13-18(20)23-24-25)19(28)10-17-5-4-16(21)11-22-17/h4-5,11,15H,2-3,6-10,12-14H2,1H3
InChIKeyYVEPYZZSGIEXMW-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.13
Rot. Bonds7

About 2-(5-fluoro-2-pyridinyl)-1-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone

2-(5-fluoro-2-pyridinyl)-1-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone (PubChem CID 131681774) has the molecular formula C20H27FN6O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-(5-fluoro-2-pyridinyl)-1-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-(5-fluoro-2-pyridinyl)-1-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
PubChem CID131681774
Molecular FormulaC20H27FN6O2
Molecular Weight402.47 g/mol
Exact Mass402.22
IUPAC Name2-(5-fluoro-2-pyridinyl)-1-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
SMILESCn1nnc2c1C(COCCN1CCCC1)CN(C(=O)Cc1ccc(F)cn1)C2
InChIInChI=1S/C20H27FN6O2/c1-25-20-15(14-29-9-8-26-6-2-3-7-26)12-27(13-18(20)23-24-25)19(28)10-17-5-4-16(21)11-22-17/h4-5,11,15H,2-3,6-10,12-14H2,1H3
InChIKeyYVEPYZZSGIEXMW-UHFFFAOYSA-N
XLogP1.13
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(5-fluoro-2-pyridinyl)-1-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-pyridinyl)-1-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-(5-fluoro-2-pyridinyl)-1-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone (CID 131681774) is 2-(5-fluoro-2-pyridinyl)-1-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-(5-fluoro-2-pyridinyl)-1-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-(5-fluoro-2-pyridinyl)-1-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone is Cn1nnc2c1C(COCCN1CCCC1)CN(C(=O)Cc1ccc(F)cn1)C2.
What is the InChIKey of 2-(5-fluoro-2-pyridinyl)-1-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone?
The InChIKey is YVEPYZZSGIEXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O2/c1-25-20-15(14-29-9-8-26-6-2-3-7-26)12-27(13-18(20)23-24-25)19(28)10-17-5-4-16(21)11-22-17/h4-5,11,15H,2-3,6-10,12-14H2,1H3.
What are the key properties of 2-(5-fluoro-2-pyridinyl)-1-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone?
2-(5-fluoro-2-pyridinyl)-1-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone has a molecular weight of 402.47 g/mol, XLogP of 1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-pyridinyl)-1-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 131681774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).