6-[[[2-(difluoromethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile

C33H28F5N9O — CID 166646281

IUPAC6-[[[2-(difluoromethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(NC(c3cn(C4(C(F)(F)F)CC4)nn3)c3cccc4c(=O)n(C(F)F)ccc34)cc12
InChIInChI=1S/C33H28F5N9O/c1-31(2,3)17-42-27-19(14-40)15-41-26-18(13-39)11-20(12-24(26)27)43-28(25-16-47(45-44-25)32(8-9-32)33(36,37)38)22-5-4-6-23-21(22)7-10-46(29(23)48)30(34)35/h4-7,10-12,15-16,28,30,43H,8-9,17H2,1-3H3,(H,41,42)
InChIKeyRSBZUDHOZTZFGQ-UHFFFAOYSA-N
MW661.64 g/mol
LogP6.99
Rot. Bonds8

About 6-[[[2-(difluoromethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile

6-[[[2-(difluoromethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile (PubChem CID 166646281) has the molecular formula C33H28F5N9O and a molecular weight of 661.64 g/mol. Its IUPAC name is 6-[[[2-(difluoromethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile.

Molecular Properties

Compound Name6-[[[2-(difluoromethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
PubChem CID166646281
Molecular FormulaC33H28F5N9O
Molecular Weight661.64 g/mol
Exact Mass661.23
IUPAC Name6-[[[2-(difluoromethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(NC(c3cn(C4(C(F)(F)F)CC4)nn3)c3cccc4c(=O)n(C(F)F)ccc34)cc12
InChIInChI=1S/C33H28F5N9O/c1-31(2,3)17-42-27-19(14-40)15-41-26-18(13-39)11-20(12-24(26)27)43-28(25-16-47(45-44-25)32(8-9-32)33(36,37)38)22-5-4-6-23-21(22)7-10-46(29(23)48)30(34)35/h4-7,10-12,15-16,28,30,43H,8-9,17H2,1-3H3,(H,41,42)
InChIKeyRSBZUDHOZTZFGQ-UHFFFAOYSA-N
XLogP6.99
TPSA137.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.64
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[[[2-(difluoromethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[2-(difluoromethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?
The IUPAC name of 6-[[[2-(difluoromethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile (CID 166646281) is 6-[[[2-(difluoromethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile.
What is the SMILES notation for 6-[[[2-(difluoromethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?
The canonical SMILES for 6-[[[2-(difluoromethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(NC(c3cn(C4(C(F)(F)F)CC4)nn3)c3cccc4c(=O)n(C(F)F)ccc34)cc12.
What is the InChIKey of 6-[[[2-(difluoromethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?
The InChIKey is RSBZUDHOZTZFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F5N9O/c1-31(2,3)17-42-27-19(14-40)15-41-26-18(13-39)11-20(12-24(26)27)43-28(25-16-47(45-44-25)32(8-9-32)33(36,37)38)22-5-4-6-23-21(22)7-10-46(29(23)48)30(34)35/h4-7,10-12,15-16,28,30,43H,8-9,17H2,1-3H3,(H,41,42).
What are the key properties of 6-[[[2-(difluoromethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile?
6-[[[2-(difluoromethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile has a molecular weight of 661.64 g/mol, XLogP of 6.99, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[2-(difluoromethyl)-1-oxoisoquinolin-5-yl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 166646281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).