8-[[(S)-(2-chlorophenyl)-[1-(1-cyanocyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-6-fluoroquinoline-3-carbonitrile

C28H26ClFN8 — CID 155314539

About 8-[[(S)-(2-chlorophenyl)-[1-(1-cyanocyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-6-fluoroquinoline-3-carbonitrile

8-[[(S)-(2-chlorophenyl)-[1-(1-cyanocyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-6-fluoroquinoline-3-carbonitrile (PubChem CID 155314539) has the molecular formula C28H26ClFN8 and a molecular weight of 529.02 g/mol. Its IUPAC name is 8-[[(S)-(2-chlorophenyl)-[1-(1-cyanocyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-6-fluoroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-[[(S)-(2-chlorophenyl)-[1-(1-cyanocyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-6-fluoroquinoline-3-carbonitrile
• PubChem CID: 155314539
• Molecular Formula: C28H26ClFN8
• Molecular Weight: 529.02 g/mol
• Exact Mass: 528.20
• IUPAC Name: 8-[[(S)-(2-chlorophenyl)-[1-(1-cyanocyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-6-fluoroquinoline-3-carbonitrile
• SMILES: CC(C)(C)CNc1c(C#N)cnc2c(N[C@H](c3cn(C4(C#N)CC4)nn3)c3ccccc3Cl)cc(F)cc12
• InChI: InChI=1S/C28H26ClFN8/c1-27(2,3)16-34-24-17(12-31)13-33-25-20(24)10-18(30)11-22(25)35-26(19-6-4-5-7-21(19)29)23-14-38(37-36-23)28(15-32)8-9-28/h4-7,10-11,13-14,26,35H,8-9,16H2,1-3H3,(H,33,34)/t26-/m0/s1
• InChIKey: DQWVZYLUZRSIBB-SANMLTNESA-N
• XLogP: 6.16
• TPSA: 115.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.02
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[[(S)-(2-chlorophenyl)-[1-(1-cyanocyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-6-fluoroquinoline-3-carbonitrile?

The IUPAC name of 8-[[(S)-(2-chlorophenyl)-[1-(1-cyanocyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-6-fluoroquinoline-3-carbonitrile (CID 155314539) is 8-[[(S)-(2-chlorophenyl)-[1-(1-cyanocyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-6-fluoroquinoline-3-carbonitrile.

What is the SMILES notation for 8-[[(S)-(2-chlorophenyl)-[1-(1-cyanocyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-6-fluoroquinoline-3-carbonitrile?

The canonical SMILES for 8-[[(S)-(2-chlorophenyl)-[1-(1-cyanocyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-6-fluoroquinoline-3-carbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(N[C@H](c3cn(C4(C#N)CC4)nn3)c3ccccc3Cl)cc(F)cc12.

What is the InChIKey of 8-[[(S)-(2-chlorophenyl)-[1-(1-cyanocyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-6-fluoroquinoline-3-carbonitrile?

The InChIKey is DQWVZYLUZRSIBB-SANMLTNESA-N. The full InChI is InChI=1S/C28H26ClFN8/c1-27(2,3)16-34-24-17(12-31)13-33-25-20(24)10-18(30)11-22(25)35-26(19-6-4-5-7-21(19)29)23-14-38(37-36-23)28(15-32)8-9-28/h4-7,10-11,13-14,26,35H,8-9,16H2,1-3H3,(H,33,34)/t26-/m0/s1.

What are the key properties of 8-[[(S)-(2-chlorophenyl)-[1-(1-cyanocyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-6-fluoroquinoline-3-carbonitrile?

8-[[(S)-(2-chlorophenyl)-[1-(1-cyanocyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-6-fluoroquinoline-3-carbonitrile has a molecular weight of 529.02 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[(S)-(2-chlorophenyl)-[1-(1-cyanocyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-6-fluoroquinoline-3-carbonitrile is sourced from PubChem (CID 155314539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).