4-(1-azabicyclo[2.2.2]octan-3-ylamino)-8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile

C29H28ClFN8 — CID 140819557

About 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile

4-(1-azabicyclo[2.2.2]octan-3-ylamino)-8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 140819557) has the molecular formula C29H28ClFN8 and a molecular weight of 544.06 g/mol. Its IUPAC name is 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 140819557
• Molecular Formula: C29H28ClFN8
• Molecular Weight: 544.06 g/mol
• Exact Mass: 543.22
• IUPAC Name: 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile
• SMILES: [2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(NC3CN4CCC3CC4)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1
• InChI: InChI=1S/C29H28ClFN8/c30-24-12-21(34-28(18-1-3-20(31)4-2-18)26-16-39(37-36-26)22-5-6-22)11-23-27(19(13-32)14-33-29(23)24)35-25-15-38-9-7-17(25)8-10-38/h1-4,11-12,14,16-17,22,25,28,34H,5-10,15H2,(H,33,35)/t25?,28-/m1/s1/i28D
• InChIKey: AWKWIPDDTYVYBY-LTETVZSYSA-N
• XLogP: 5.53
• TPSA: 94.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.06
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile (CID 140819557) is 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile is [2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(NC3CN4CCC3CC4)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1.

What is the InChIKey of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile?

The InChIKey is AWKWIPDDTYVYBY-LTETVZSYSA-N. The full InChI is InChI=1S/C29H28ClFN8/c30-24-12-21(34-28(18-1-3-20(31)4-2-18)26-16-39(37-36-26)22-5-6-22)11-23-27(19(13-32)14-33-29(23)24)35-25-15-38-9-7-17(25)8-10-38/h1-4,11-12,14,16-17,22,25,28,34H,5-10,15H2,(H,33,35)/t25?,28-/m1/s1/i28D.

What are the key properties of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile?

4-(1-azabicyclo[2.2.2]octan-3-ylamino)-8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 544.06 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 140819557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).