N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(difluoromethyl)-N-methyl-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide

C18H18F4N8O2 — CID 171653051

IUPACN-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(difluoromethyl)-N-methyl-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide
SMILESCN(CCCCc1nc2c3cc(F)cc(F)c3nc(N)n2n1)C(=O)C1NN=C(C(F)F)O1
InChIInChI=1S/C18H18F4N8O2/c1-29(17(31)16-27-26-15(32-16)13(21)22)5-3-2-4-11-24-14-9-6-8(19)7-10(20)12(9)25-18(23)30(14)28-11/h6-7,13,16,27H,2-5H2,1H3,(H2,23,25)
InChIKeyCHCFOEKEJAJILG-UHFFFAOYSA-N
MW454.39 g/mol
LogP1.44
Rot. Bonds7

About N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(difluoromethyl)-N-methyl-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide

N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(difluoromethyl)-N-methyl-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide (PubChem CID 171653051) has the molecular formula C18H18F4N8O2 and a molecular weight of 454.39 g/mol. Its IUPAC name is N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(difluoromethyl)-N-methyl-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(difluoromethyl)-N-methyl-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide
PubChem CID171653051
Molecular FormulaC18H18F4N8O2
Molecular Weight454.39 g/mol
Exact Mass454.15
IUPAC NameN-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(difluoromethyl)-N-methyl-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide
SMILESCN(CCCCc1nc2c3cc(F)cc(F)c3nc(N)n2n1)C(=O)C1NN=C(C(F)F)O1
InChIInChI=1S/C18H18F4N8O2/c1-29(17(31)16-27-26-15(32-16)13(21)22)5-3-2-4-11-24-14-9-6-8(19)7-10(20)12(9)25-18(23)30(14)28-11/h6-7,13,16,27H,2-5H2,1H3,(H2,23,25)
InChIKeyCHCFOEKEJAJILG-UHFFFAOYSA-N
XLogP1.44
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(difluoromethyl)-N-methyl-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(difluoromethyl)-N-methyl-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide (CID 171653051) is N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(difluoromethyl)-N-methyl-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(difluoromethyl)-N-methyl-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(difluoromethyl)-N-methyl-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide is CN(CCCCc1nc2c3cc(F)cc(F)c3nc(N)n2n1)C(=O)C1NN=C(C(F)F)O1.
What is the InChIKey of N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(difluoromethyl)-N-methyl-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is CHCFOEKEJAJILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N8O2/c1-29(17(31)16-27-26-15(32-16)13(21)22)5-3-2-4-11-24-14-9-6-8(19)7-10(20)12(9)25-18(23)30(14)28-11/h6-7,13,16,27H,2-5H2,1H3,(H2,23,25).
What are the key properties of N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(difluoromethyl)-N-methyl-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide?
N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(difluoromethyl)-N-methyl-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 454.39 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(difluoromethyl)-N-methyl-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 171653051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).