5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;5,5-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-propan-2-yl-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazole

C34H37F10N7 — CID 159590517

IUPAC5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;5,5-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-propan-2-yl-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazole
SMILESCC(C)n1nc(C#N)c2c1C(F)(F)C1CC21.CC(C)n1nc(C(F)(F)F)c2c1C(F)(F)C1CC21.CC(C)n1nc(C(F)(F)F)c2c1C1CC1CC2
InChIInChI=1S/C12H15F3N2.C11H11F5N2.C11H11F2N3/c1-6(2)17-10-8(4-3-7-5-9(7)10)11(16-17)12(13,14)15;1-4(2)18-9-7(8(17-18)11(14,15)16)5-3-6(5)10(9,12)13;1-5(2)16-10-9(8(4-14)15-16)6-3-7(6)11(10,12)13/h6-7,9H,3-5H2,1-2H3;4-6H,3H2,1-2H3;5-7H,3H2,1-2H3
InChIKeyMKEIJNFBBQQCPK-UHFFFAOYSA-N
MW733.70 g/mol
LogP9.77
Rot. Bonds3

About 5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;5,5-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-propan-2-yl-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazole

5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;5,5-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-propan-2-yl-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazole (PubChem CID 159590517) has the molecular formula C34H37F10N7 and a molecular weight of 733.70 g/mol. Its IUPAC name is 5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;5,5-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-propan-2-yl-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazole.

Molecular Properties

Compound Name5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;5,5-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-propan-2-yl-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazole
PubChem CID159590517
Molecular FormulaC34H37F10N7
Molecular Weight733.70 g/mol
Exact Mass733.30
IUPAC Name5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;5,5-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-propan-2-yl-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazole
SMILESCC(C)n1nc(C#N)c2c1C(F)(F)C1CC21.CC(C)n1nc(C(F)(F)F)c2c1C(F)(F)C1CC21.CC(C)n1nc(C(F)(F)F)c2c1C1CC1CC2
InChIInChI=1S/C12H15F3N2.C11H11F5N2.C11H11F2N3/c1-6(2)17-10-8(4-3-7-5-9(7)10)11(16-17)12(13,14)15;1-4(2)18-9-7(8(17-18)11(14,15)16)5-3-6(5)10(9,12)13;1-5(2)16-10-9(8(4-14)15-16)6-3-7(6)11(10,12)13/h6-7,9H,3-5H2,1-2H3;4-6H,3H2,1-2H3;5-7H,3H2,1-2H3
InChIKeyMKEIJNFBBQQCPK-UHFFFAOYSA-N
XLogP9.77
TPSA77.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.70
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;5,5-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-propan-2-yl-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;5,5-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-propan-2-yl-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazole?
The IUPAC name of 5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;5,5-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-propan-2-yl-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazole (CID 159590517) is 5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;5,5-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-propan-2-yl-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazole.
What is the SMILES notation for 5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;5,5-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-propan-2-yl-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazole?
The canonical SMILES for 5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;5,5-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-propan-2-yl-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazole is CC(C)n1nc(C#N)c2c1C(F)(F)C1CC21.CC(C)n1nc(C(F)(F)F)c2c1C(F)(F)C1CC21.CC(C)n1nc(C(F)(F)F)c2c1C1CC1CC2.
What is the InChIKey of 5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;5,5-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-propan-2-yl-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazole?
The InChIKey is MKEIJNFBBQQCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2.C11H11F5N2.C11H11F2N3/c1-6(2)17-10-8(4-3-7-5-9(7)10)11(16-17)12(13,14)15;1-4(2)18-9-7(8(17-18)11(14,15)16)5-3-6(5)10(9,12)13;1-5(2)16-10-9(8(4-14)15-16)6-3-7(6)11(10,12)13/h6-7,9H,3-5H2,1-2H3;4-6H,3H2,1-2H3;5-7H,3H2,1-2H3.
What are the key properties of 5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;5,5-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-propan-2-yl-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazole?
5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;5,5-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-propan-2-yl-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazole has a molecular weight of 733.70 g/mol, XLogP of 9.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;5,5-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-propan-2-yl-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazole is sourced from PubChem (CID 159590517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).