5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)quinoline-3-carbonitrile

C30H27F2N7O3 — CID 172717550

About 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)quinoline-3-carbonitrile

5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)quinoline-3-carbonitrile (PubChem CID 172717550) has the molecular formula C30H27F2N7O3 and a molecular weight of 571.59 g/mol. Its IUPAC name is 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)quinoline-3-carbonitrile
• PubChem CID: 172717550
• Molecular Formula: C30H27F2N7O3
• Molecular Weight: 571.59 g/mol
• Exact Mass: 571.21
• IUPAC Name: 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)quinoline-3-carbonitrile
• SMILES: COc1ccc2ncc(C#N)c(Nc3ccc(Oc4cnc5ccnn5c4)c(C)c3)c2c1O[C@@H]1CCN(C)CC1(F)F
• InChI: InChI=1S/C30H27F2N7O3/c1-18-12-20(4-6-23(18)41-21-15-35-26-8-10-36-39(26)16-21)37-28-19(13-33)14-34-22-5-7-24(40-3)29(27(22)28)42-25-9-11-38(2)17-30(25,31)32/h4-8,10,12,14-16,25H,9,11,17H2,1-3H3,(H,34,37)/t25-/m1/s1
• InChIKey: GBLUAMFQOCXFSJ-RUZDIDTESA-N
• XLogP: 5.72
• TPSA: 109.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.59
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)quinoline-3-carbonitrile?

The IUPAC name of 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)quinoline-3-carbonitrile (CID 172717550) is 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)quinoline-3-carbonitrile.

What is the SMILES notation for 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)quinoline-3-carbonitrile?

The canonical SMILES for 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)quinoline-3-carbonitrile is COc1ccc2ncc(C#N)c(Nc3ccc(Oc4cnc5ccnn5c4)c(C)c3)c2c1O[C@@H]1CCN(C)CC1(F)F.

What is the InChIKey of 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)quinoline-3-carbonitrile?

The InChIKey is GBLUAMFQOCXFSJ-RUZDIDTESA-N. The full InChI is InChI=1S/C30H27F2N7O3/c1-18-12-20(4-6-23(18)41-21-15-35-26-8-10-36-39(26)16-21)37-28-19(13-33)14-34-22-5-7-24(40-3)29(27(22)28)42-25-9-11-38(2)17-30(25,31)32/h4-8,10,12,14-16,25H,9,11,17H2,1-3H3,(H,34,37)/t25-/m1/s1.

What are the key properties of 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)quinoline-3-carbonitrile?

5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)quinoline-3-carbonitrile has a molecular weight of 571.59 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 172717550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).