8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropyl)quinoline-3-carbonitrile

C27H26ClFN6 — CID 140764610

IUPAC8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropyl)quinoline-3-carbonitrile
SMILESCC(C)(C)Cc1c(C#N)cnc2c(Cl)cc(N[C@@H](c3ccc(F)cc3)c3cn(C4CC4)nn3)cc12
InChIInChI=1S/C27H26ClFN6/c1-27(2,3)12-22-17(13-30)14-31-26-21(22)10-19(11-23(26)28)32-25(16-4-6-18(29)7-5-16)24-15-35(34-33-24)20-8-9-20/h4-7,10-11,14-15,20,25,32H,8-9,12H2,1-3H3/t25-/m0/s1
InChIKeyFOQNCZSTXYGGMP-VWLOTQADSA-N
MW489.00 g/mol
LogP6.62
Rot. Bonds6

About 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropyl)quinoline-3-carbonitrile

8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropyl)quinoline-3-carbonitrile (PubChem CID 140764610) has the molecular formula C27H26ClFN6 and a molecular weight of 489.00 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropyl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropyl)quinoline-3-carbonitrile
PubChem CID140764610
Molecular FormulaC27H26ClFN6
Molecular Weight489.00 g/mol
Exact Mass488.19
IUPAC Name8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropyl)quinoline-3-carbonitrile
SMILESCC(C)(C)Cc1c(C#N)cnc2c(Cl)cc(N[C@@H](c3ccc(F)cc3)c3cn(C4CC4)nn3)cc12
InChIInChI=1S/C27H26ClFN6/c1-27(2,3)12-22-17(13-30)14-31-26-21(22)10-19(11-23(26)28)32-25(16-4-6-18(29)7-5-16)24-15-35(34-33-24)20-8-9-20/h4-7,10-11,14-15,20,25,32H,8-9,12H2,1-3H3/t25-/m0/s1
InChIKeyFOQNCZSTXYGGMP-VWLOTQADSA-N
XLogP6.62
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.00
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropyl)quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropyl)quinoline-3-carbonitrile (CID 140764610) is 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropyl)quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropyl)quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropyl)quinoline-3-carbonitrile is CC(C)(C)Cc1c(C#N)cnc2c(Cl)cc(N[C@@H](c3ccc(F)cc3)c3cn(C4CC4)nn3)cc12.
What is the InChIKey of 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropyl)quinoline-3-carbonitrile?
The InChIKey is FOQNCZSTXYGGMP-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26ClFN6/c1-27(2,3)12-22-17(13-30)14-31-26-21(22)10-19(11-23(26)28)32-25(16-4-6-18(29)7-5-16)24-15-35(34-33-24)20-8-9-20/h4-7,10-11,14-15,20,25,32H,8-9,12H2,1-3H3/t25-/m0/s1.
What are the key properties of 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropyl)quinoline-3-carbonitrile?
8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropyl)quinoline-3-carbonitrile has a molecular weight of 489.00 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropyl)quinoline-3-carbonitrile is sourced from PubChem (CID 140764610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).