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

C29H29ClFN7O — CID 157272448

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

8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile (PubChem CID 157272448) has the molecular formula C29H29ClFN7O and a molecular weight of 547.06 g/mol. Its IUPAC name is 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile
• PubChem CID: 157272448
• Molecular Formula: C29H29ClFN7O
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.22
• IUPAC Name: 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile
• SMILES: [2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(NC3CCOC(C)(C)C3)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1
• InChI: InChI=1S/C29H29ClFN7O/c1-29(2)13-20(9-10-39-29)34-26-18(14-32)15-33-28-23(26)11-21(12-24(28)30)35-27(17-3-5-19(31)6-4-17)25-16-38(37-36-25)22-7-8-22/h3-6,11-12,15-16,20,22,27,35H,7-10,13H2,1-2H3,(H,33,34)/t20?,27-/m1/s1/i27D
• InChIKey: AYRUZARUOQRHFR-FQPUUGLGSA-N
• XLogP: 6.40
• TPSA: 100.68 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	547.06
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile (CID 157272448) is 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile is [2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(NC3CCOC(C)(C)C3)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1.

What is the InChIKey of 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile?

The InChIKey is AYRUZARUOQRHFR-FQPUUGLGSA-N. The full InChI is InChI=1S/C29H29ClFN7O/c1-29(2)13-20(9-10-39-29)34-26-18(14-32)15-33-28-23(26)11-21(12-24(28)30)35-27(17-3-5-19(31)6-4-17)25-16-38(37-36-25)22-7-8-22/h3-6,11-12,15-16,20,22,27,35H,7-10,13H2,1-2H3,(H,33,34)/t20?,27-/m1/s1/i27D.

What are the key properties of 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile?

8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile has a molecular weight of 547.06 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 157272448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).