8-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-pyridinyl]-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C25H25F2N7O — CID 121432962

IUPAC8-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-pyridinyl]-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESFC1(F)CCN(CCc2ccc(-c3cnc(NCc4cccc5c4CCO5)n4cnnc34)cn2)C1
InChIInChI=1S/C25H25F2N7O/c26-25(27)8-10-33(15-25)9-6-19-5-4-18(12-28-19)21-14-30-24(34-16-31-32-23(21)34)29-13-17-2-1-3-22-20(17)7-11-35-22/h1-5,12,14,16H,6-11,13,15H2,(H,29,30)
InChIKeyFYNWPJVYFPSZCO-UHFFFAOYSA-N
MW477.52 g/mol
LogP3.62
Rot. Bonds7

About 8-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-pyridinyl]-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

8-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-pyridinyl]-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121432962) has the molecular formula C25H25F2N7O and a molecular weight of 477.52 g/mol. Its IUPAC name is 8-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-pyridinyl]-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound Name8-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-pyridinyl]-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121432962
Molecular FormulaC25H25F2N7O
Molecular Weight477.52 g/mol
Exact Mass477.21
IUPAC Name8-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-pyridinyl]-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESFC1(F)CCN(CCc2ccc(-c3cnc(NCc4cccc5c4CCO5)n4cnnc34)cn2)C1
InChIInChI=1S/C25H25F2N7O/c26-25(27)8-10-33(15-25)9-6-19-5-4-18(12-28-19)21-14-30-24(34-16-31-32-23(21)34)29-13-17-2-1-3-22-20(17)7-11-35-22/h1-5,12,14,16H,6-11,13,15H2,(H,29,30)
InChIKeyFYNWPJVYFPSZCO-UHFFFAOYSA-N
XLogP3.62
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-pyridinyl]-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-pyridinyl]-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of 8-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-pyridinyl]-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121432962) is 8-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-pyridinyl]-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for 8-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-pyridinyl]-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for 8-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-pyridinyl]-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is FC1(F)CCN(CCc2ccc(-c3cnc(NCc4cccc5c4CCO5)n4cnnc34)cn2)C1.
What is the InChIKey of 8-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-pyridinyl]-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is FYNWPJVYFPSZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O/c26-25(27)8-10-33(15-25)9-6-19-5-4-18(12-28-19)21-14-30-24(34-16-31-32-23(21)34)29-13-17-2-1-3-22-20(17)7-11-35-22/h1-5,12,14,16H,6-11,13,15H2,(H,29,30).
What are the key properties of 8-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-pyridinyl]-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
8-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-pyridinyl]-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 477.52 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-pyridinyl]-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121432962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).