5-(difluoromethyl)-7-(4-methyldecan-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carbaldehyde;ethane

C25H38F2N6O2 — CID 142340969

IUPAC5-(difluoromethyl)-7-(4-methyldecan-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carbaldehyde;ethane
SMILESCC.CCCCCC(c1cc(C(F)F)nc2ncnn12)C(C)CCC.O=Cc1cc2n(n1)CCO2
InChIInChI=1S/C17H26F2N4.C6H6N2O2.C2H6/c1-4-6-7-9-13(12(3)8-5-2)15-10-14(16(18)19)22-17-20-11-21-23(15)17;9-4-5-3-6-8(7-5)1-2-10-6;1-2/h10-13,16H,4-9H2,1-3H3;3-4H,1-2H2;1-2H3
InChIKeyNFBDANKUGOOWIC-UHFFFAOYSA-N
MW492.62 g/mol
LogP6.28
Rot. Bonds10

About 5-(difluoromethyl)-7-(4-methyldecan-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carbaldehyde;ethane

5-(difluoromethyl)-7-(4-methyldecan-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carbaldehyde;ethane (PubChem CID 142340969) has the molecular formula C25H38F2N6O2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 5-(difluoromethyl)-7-(4-methyldecan-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carbaldehyde;ethane.

Molecular Properties

Compound Name5-(difluoromethyl)-7-(4-methyldecan-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carbaldehyde;ethane
PubChem CID142340969
Molecular FormulaC25H38F2N6O2
Molecular Weight492.62 g/mol
Exact Mass492.30
IUPAC Name5-(difluoromethyl)-7-(4-methyldecan-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carbaldehyde;ethane
SMILESCC.CCCCCC(c1cc(C(F)F)nc2ncnn12)C(C)CCC.O=Cc1cc2n(n1)CCO2
InChIInChI=1S/C17H26F2N4.C6H6N2O2.C2H6/c1-4-6-7-9-13(12(3)8-5-2)15-10-14(16(18)19)22-17-20-11-21-23(15)17;9-4-5-3-6-8(7-5)1-2-10-6;1-2/h10-13,16H,4-9H2,1-3H3;3-4H,1-2H2;1-2H3
InChIKeyNFBDANKUGOOWIC-UHFFFAOYSA-N
XLogP6.28
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(difluoromethyl)-7-(4-methyldecan-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carbaldehyde;ethane with MolForge

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Related Compounds

[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone
CID 139481971
[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone
CID 139482857
N-[4-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]cycloheptyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide
CID 155441471
[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone;sulfane
CID 157430042

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-7-(4-methyldecan-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carbaldehyde;ethane?
The IUPAC name of 5-(difluoromethyl)-7-(4-methyldecan-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carbaldehyde;ethane (CID 142340969) is 5-(difluoromethyl)-7-(4-methyldecan-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carbaldehyde;ethane.
What is the SMILES notation for 5-(difluoromethyl)-7-(4-methyldecan-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carbaldehyde;ethane?
The canonical SMILES for 5-(difluoromethyl)-7-(4-methyldecan-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carbaldehyde;ethane is CC.CCCCCC(c1cc(C(F)F)nc2ncnn12)C(C)CCC.O=Cc1cc2n(n1)CCO2.
What is the InChIKey of 5-(difluoromethyl)-7-(4-methyldecan-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carbaldehyde;ethane?
The InChIKey is NFBDANKUGOOWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N4.C6H6N2O2.C2H6/c1-4-6-7-9-13(12(3)8-5-2)15-10-14(16(18)19)22-17-20-11-21-23(15)17;9-4-5-3-6-8(7-5)1-2-10-6;1-2/h10-13,16H,4-9H2,1-3H3;3-4H,1-2H2;1-2H3.
What are the key properties of 5-(difluoromethyl)-7-(4-methyldecan-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carbaldehyde;ethane?
5-(difluoromethyl)-7-(4-methyldecan-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carbaldehyde;ethane has a molecular weight of 492.62 g/mol, XLogP of 6.28, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-7-(4-methyldecan-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carbaldehyde;ethane is sourced from PubChem (CID 142340969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).