2-(difluoromethyl)-5-[(5S,8S)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]-1,3,4-oxadiazole

C19H16F4N4O — CID 118071427

IUPAC2-(difluoromethyl)-5-[(5S,8S)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]-1,3,4-oxadiazole
SMILESC[C@H]1CC[C@](C)(c2nnc(C(F)F)o2)c2nnc(-c3c(F)cccc3F)cc21
InChIInChI=1S/C19H16F4N4O/c1-9-6-7-19(2,18-27-26-17(28-18)16(22)23)15-10(9)8-13(24-25-15)14-11(20)4-3-5-12(14)21/h3-5,8-9,16H,6-7H2,1-2H3/t9-,19-/m0/s1
InChIKeyNMPSHJGKBPQDFI-UGZDLDLSSA-N
MW392.36 g/mol
LogP4.95
Rot. Bonds3

About 2-(difluoromethyl)-5-[(5S,8S)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]-1,3,4-oxadiazole

2-(difluoromethyl)-5-[(5S,8S)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]-1,3,4-oxadiazole (PubChem CID 118071427) has the molecular formula C19H16F4N4O and a molecular weight of 392.36 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[(5S,8S)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[(5S,8S)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]-1,3,4-oxadiazole
PubChem CID118071427
Molecular FormulaC19H16F4N4O
Molecular Weight392.36 g/mol
Exact Mass392.13
IUPAC Name2-(difluoromethyl)-5-[(5S,8S)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]-1,3,4-oxadiazole
SMILESC[C@H]1CC[C@](C)(c2nnc(C(F)F)o2)c2nnc(-c3c(F)cccc3F)cc21
InChIInChI=1S/C19H16F4N4O/c1-9-6-7-19(2,18-27-26-17(28-18)16(22)23)15-10(9)8-13(24-25-15)14-11(20)4-3-5-12(14)21/h3-5,8-9,16H,6-7H2,1-2H3/t9-,19-/m0/s1
InChIKeyNMPSHJGKBPQDFI-UGZDLDLSSA-N
XLogP4.95
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(difluoromethyl)-5-[(5S,8S)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[(5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]-5-methyl-1,3-oxazole
CID 152919648
(3R)-3-[(5S,8R)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]piperidin-2-one
CID 122683670
(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine
CID 122683453
(1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane
CID 159218815
2-[(1R)-1-[[(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]propyl]-5-methyl-1,3,4-oxadiazole
CID 134277495
5-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-methyl-1,3-oxazole
CID 118044833
N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine
CID 118045019
3-[[5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-1,2,4-oxadiazole
CID 123675251
(1S,8R)-5-(2,6-difluorophenyl)-1-(isocyanomethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 140845490
(5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-8-[2-(1H-pyrazol-5-yl)pyrimidin-4-yl]-6,7-dihydro-5H-cinnoline
CID 163964910
4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-5-methyl-1,3-oxazole
CID 118044533
5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-methyl-1,3,4-oxadiazol-2-one
CID 134545823

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[(5S,8S)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[(5S,8S)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]-1,3,4-oxadiazole (CID 118071427) is 2-(difluoromethyl)-5-[(5S,8S)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[(5S,8S)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[(5S,8S)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]-1,3,4-oxadiazole is C[C@H]1CC[C@](C)(c2nnc(C(F)F)o2)c2nnc(-c3c(F)cccc3F)cc21.
What is the InChIKey of 2-(difluoromethyl)-5-[(5S,8S)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]-1,3,4-oxadiazole?
The InChIKey is NMPSHJGKBPQDFI-UGZDLDLSSA-N. The full InChI is InChI=1S/C19H16F4N4O/c1-9-6-7-19(2,18-27-26-17(28-18)16(22)23)15-10(9)8-13(24-25-15)14-11(20)4-3-5-12(14)21/h3-5,8-9,16H,6-7H2,1-2H3/t9-,19-/m0/s1.
What are the key properties of 2-(difluoromethyl)-5-[(5S,8S)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[(5S,8S)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]-1,3,4-oxadiazole has a molecular weight of 392.36 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[(5S,8S)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 118071427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).