5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)anilino]quinoline-3-carbonitrile

C29H26F2N8O3 — CID 166732089

About 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)anilino]quinoline-3-carbonitrile

5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)anilino]quinoline-3-carbonitrile (PubChem CID 166732089) has the molecular formula C29H26F2N8O3 and a molecular weight of 572.58 g/mol. Its IUPAC name is 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)anilino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)anilino]quinoline-3-carbonitrile
• PubChem CID: 166732089
• Molecular Formula: C29H26F2N8O3
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.21
• IUPAC Name: 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)anilino]quinoline-3-carbonitrile
• SMILES: COc1ccc2ncc(C#N)c(Nc3ccc(Oc4cnc5nncn5c4)c(C)c3)c2c1O[C@H]1CCN(C)CC1(F)F
• InChI: InChI=1S/C29H26F2N8O3/c1-17-10-19(4-6-22(17)41-20-13-34-28-37-35-16-39(28)14-20)36-26-18(11-32)12-33-21-5-7-23(40-3)27(25(21)26)42-24-8-9-38(2)15-29(24,30)31/h4-7,10,12-14,16,24H,8-9,15H2,1-3H3,(H,33,36)/t24-/m0/s1
• InChIKey: KNKFFTZZUHWXAO-DEOSSOPVSA-N
• XLogP: 5.12
• TPSA: 122.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)anilino]quinoline-3-carbonitrile?

The IUPAC name of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)anilino]quinoline-3-carbonitrile (CID 166732089) is 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)anilino]quinoline-3-carbonitrile.

What is the SMILES notation for 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)anilino]quinoline-3-carbonitrile?

The canonical SMILES for 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)anilino]quinoline-3-carbonitrile is COc1ccc2ncc(C#N)c(Nc3ccc(Oc4cnc5nncn5c4)c(C)c3)c2c1O[C@H]1CCN(C)CC1(F)F.

What is the InChIKey of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)anilino]quinoline-3-carbonitrile?

The InChIKey is KNKFFTZZUHWXAO-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H26F2N8O3/c1-17-10-19(4-6-22(17)41-20-13-34-28-37-35-16-39(28)14-20)36-26-18(11-32)12-33-21-5-7-23(40-3)27(25(21)26)42-24-8-9-38(2)15-29(24,30)31/h4-7,10,12-14,16,24H,8-9,15H2,1-3H3,(H,33,36)/t24-/m0/s1.

What are the key properties of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)anilino]quinoline-3-carbonitrile?

5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)anilino]quinoline-3-carbonitrile has a molecular weight of 572.58 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)anilino]quinoline-3-carbonitrile is sourced from PubChem (CID 166732089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).