2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C19H19F2N5O2 — CID 158643787

IUPAC2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCC(F)(F)C(=O)N1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1
InChIInChI=1S/C19H19F2N5O2/c1-19(20,21)18(27)25-8-6-13(7-9-25)15-11-22-16(26-12-23-24-17(15)26)5-4-14-3-2-10-28-14/h2-3,6,10-12H,4-5,7-9H2,1H3
InChIKeyUOJOTVIUBRSXAS-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.77
Rot. Bonds5

About 2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 158643787) has the molecular formula C19H19F2N5O2 and a molecular weight of 387.39 g/mol. Its IUPAC name is 2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID158643787
Molecular FormulaC19H19F2N5O2
Molecular Weight387.39 g/mol
Exact Mass387.15
IUPAC Name2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCC(F)(F)C(=O)N1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1
InChIInChI=1S/C19H19F2N5O2/c1-19(20,21)18(27)25-8-6-13(7-9-25)15-11-22-16(26-12-23-24-17(15)26)5-4-14-3-2-10-28-14/h2-3,6,10-12H,4-5,7-9H2,1H3
InChIKeyUOJOTVIUBRSXAS-UHFFFAOYSA-N
XLogP2.77
TPSA76.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one with MolForge

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Related Compounds

8-(furan-2-ylmethyl)-N,2-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 24874173
2,2-difluoro-1-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 138516178
N-[(1,3-dimethyl-4-pyrazolyl)methyl]-5-(2-furanyl)-N-methyl-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinecarboxamide
CID 651902
3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(2-furyl)-1-methylpropyl]propanamide
CID 3240477
3-(furan-2-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134797823
tert-butyl 4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138515945
1-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-morpholin-4-ylethanone
CID 138516090
[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone
CID 138516108
N-ethyl-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 138516176
N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]acetamide
CID 138516177
N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]benzamide
CID 138516182
1-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 138516183

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 158643787) is 2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is CC(F)(F)C(=O)N1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1.
What is the InChIKey of 2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is UOJOTVIUBRSXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O2/c1-19(20,21)18(27)25-8-6-13(7-9-25)15-11-22-16(26-12-23-24-17(15)26)5-4-14-3-2-10-28-14/h2-3,6,10-12H,4-5,7-9H2,1H3.
What are the key properties of 2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 387.39 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 158643787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).