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

C18H18F2N6O2 — CID 138516178

IUPAC2,2-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
SMILESCC(F)(F)C(=O)N1CC=C(c2cnc(NCc3ccco3)n3cnnc23)CC1
InChIInChI=1S/C18H18F2N6O2/c1-18(19,20)16(27)25-6-4-12(5-7-25)14-10-22-17(26-11-23-24-15(14)26)21-9-13-3-2-8-28-13/h2-4,8,10-11H,5-7,9H2,1H3,(H,21,22)
InChIKeyVONJZPYFHILAOU-UHFFFAOYSA-N
MW388.38 g/mol
LogP2.60
Rot. Bonds5

About 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

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 (PubChem CID 138516178) has the molecular formula C18H18F2N6O2 and a molecular weight of 388.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID138516178
Molecular FormulaC18H18F2N6O2
Molecular Weight388.38 g/mol
Exact Mass388.15
IUPAC Name2,2-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
SMILESCC(F)(F)C(=O)N1CC=C(c2cnc(NCc3ccco3)n3cnnc23)CC1
InChIInChI=1S/C18H18F2N6O2/c1-18(19,20)16(27)25-6-4-12(5-7-25)14-10-22-17(26-11-23-24-15(14)26)21-9-13-3-2-8-28-13/h2-4,8,10-11H,5-7,9H2,1H3,(H,21,22)
InChIKeyVONJZPYFHILAOU-UHFFFAOYSA-N
XLogP2.60
TPSA88.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-(furan-2-ylmethyl)-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 166785639
tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138516257
N-ethyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 158204675
2-[3-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]propoxy]acetic acid
CID 154675497
benzoyl benzoate;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone;methane;2,2,2-trifluoroacetaldehyde
CID 161345968
N-(furan-2-ylmethyl)-8-(1H-indol-7-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 167312313
8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;N-ethyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;isocyanatoethane;methane;2,2,2-trifluoroacetaldehyde
CID 159573894
N-[5-[2-(2-aminoethoxy)ethoxy]pentyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide
CID 164725221
tert-butyl N-[(E)-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]hept-4-enyl]carbamate
CID 166785524
N-(furan-2-ylmethyl)-1-methyl-8-phenylimidazo[1,5-c]pyrimidin-5-amine
CID 164820330
N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 138516086
1-ethyl-N-(furan-2-ylmethyl)-8-phenylimidazo[1,5-c]pyrimidin-5-amine
CID 164820444

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(F)(F)C(=O)N1CC=C(c2cnc(NCc3ccco3)n3cnnc23)CC1.
What is the InChIKey of 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?
The InChIKey is VONJZPYFHILAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6O2/c1-18(19,20)16(27)25-6-4-12(5-7-25)14-10-22-17(26-11-23-24-15(14)26)21-9-13-3-2-8-28-13/h2-4,8,10-11H,5-7,9H2,1H3,(H,21,22).
What are the key properties of 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?
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 has a molecular weight of 388.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138516178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).