3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-indazol-2-ium-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole

C76H54F6N11O3+ — CID 159297897

IUPAC3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-indazol-2-ium-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole
SMILESCc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1ccc2[nH]ncc2n1.Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1ccc2c(c1)N=[N+]=C2.Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cnc2[nH]ncc2c1
InChIInChI=1S/C26H18F2N3O.2C25H18F2N4O/c1-16-6-10-22-24(14-18-4-3-5-20(12-18)26(2,27)28)31-32-25(22)21(16)11-8-17-7-9-19-15-29-30-23(19)13-17;1-15-6-9-20-22(13-16-4-3-5-17(12-16)25(2,26)27)31-32-24(20)19(15)10-7-18-8-11-21-23(29-18)14-28-30-21;1-15-6-8-21-22(12-16-4-3-5-19(11-16)25(2,26)27)31-32-23(21)20(15)9-7-17-10-18-14-29-30-24(18)28-13-17/h3-7,9-10,12-13,15H,14H2,1-2H3;3-6,8-9,11-12,14H,13H2,1-2H3,(H,28,30);3-6,8,10-11,13-14H,12H2,1-2H3,(H,28,29,30)/q+1;;
InChIKeyGLCGCFRVUBJKEX-UHFFFAOYSA-N
MW1283.33 g/mol
LogP16.98
Rot. Bonds9

About 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-indazol-2-ium-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole

3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-indazol-2-ium-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole (PubChem CID 159297897) has the molecular formula C76H54F6N11O3+ and a molecular weight of 1283.33 g/mol. Its IUPAC name is 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-indazol-2-ium-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-indazol-2-ium-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole
PubChem CID159297897
Molecular FormulaC76H54F6N11O3+
Molecular Weight1283.33 g/mol
Exact Mass1282.43
IUPAC Name3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-indazol-2-ium-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole
SMILESCc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1ccc2[nH]ncc2n1.Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1ccc2c(c1)N=[N+]=C2.Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cnc2[nH]ncc2c1
InChIInChI=1S/C26H18F2N3O.2C25H18F2N4O/c1-16-6-10-22-24(14-18-4-3-5-20(12-18)26(2,27)28)31-32-25(22)21(16)11-8-17-7-9-19-15-29-30-23(19)13-17;1-15-6-9-20-22(13-16-4-3-5-17(12-16)25(2,26)27)31-32-24(20)19(15)10-7-18-8-11-21-23(29-18)14-28-30-21;1-15-6-8-21-22(12-16-4-3-5-19(11-16)25(2,26)27)31-32-23(21)20(15)9-7-17-10-18-14-29-30-24(18)28-13-17/h3-7,9-10,12-13,15H,14H2,1-2H3;3-6,8-9,11-12,14H,13H2,1-2H3,(H,28,30);3-6,8,10-11,13-14H,12H2,1-2H3,(H,28,29,30)/q+1;;
InChIKeyGLCGCFRVUBJKEX-UHFFFAOYSA-N
XLogP16.98
TPSA187.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001283.33
LogP ≤ 516.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-indazol-2-ium-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole with MolForge

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Related Compounds

Ddr1-IN-6
CID 139030530
7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
CID 146522886
7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
CID 146522887
N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-amine
CID 146522891
7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methyl-1,2-benzoxazol-3-amine
CID 146522892
2-[3-[[7-(2-Imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile
CID 146522924
7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
CID 146522929
Ddr1-IN-5
CID 146522931
7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
CID 146522934
7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
CID 146522937
7-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
CID 177375425
7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
CID 146522850

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-indazol-2-ium-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole?
The IUPAC name of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-indazol-2-ium-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole (CID 159297897) is 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-indazol-2-ium-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-indazol-2-ium-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole?
The canonical SMILES for 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-indazol-2-ium-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole is Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1ccc2[nH]ncc2n1.Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1ccc2c(c1)N=[N+]=C2.Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cnc2[nH]ncc2c1.
What is the InChIKey of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-indazol-2-ium-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole?
The InChIKey is GLCGCFRVUBJKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N3O.2C25H18F2N4O/c1-16-6-10-22-24(14-18-4-3-5-20(12-18)26(2,27)28)31-32-25(22)21(16)11-8-17-7-9-19-15-29-30-23(19)13-17;1-15-6-9-20-22(13-16-4-3-5-17(12-16)25(2,26)27)31-32-24(20)19(15)10-7-18-8-11-21-23(29-18)14-28-30-21;1-15-6-8-21-22(12-16-4-3-5-19(11-16)25(2,26)27)31-32-23(21)20(15)9-7-17-10-18-14-29-30-24(18)28-13-17/h3-7,9-10,12-13,15H,14H2,1-2H3;3-6,8-9,11-12,14H,13H2,1-2H3,(H,28,30);3-6,8,10-11,13-14H,12H2,1-2H3,(H,28,29,30)/q+1;;.
What are the key properties of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-indazol-2-ium-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole?
3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-indazol-2-ium-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole has a molecular weight of 1283.33 g/mol, XLogP of 16.98, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-indazol-2-ium-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole is sourced from PubChem (CID 159297897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).