5,7-difluoro-N-[5-[2-methoxy-4-(2-methylpropyl)phenyl]-2-(2-methoxyphenyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine

C38H34F2N4O2 — CID 91565970

About 5,7-difluoro-N-[5-[2-methoxy-4-(2-methylpropyl)phenyl]-2-(2-methoxyphenyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine

5,7-difluoro-N-[5-[2-methoxy-4-(2-methylpropyl)phenyl]-2-(2-methoxyphenyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine (PubChem CID 91565970) has the molecular formula C38H34F2N4O2 and a molecular weight of 616.71 g/mol. Its IUPAC name is 5,7-difluoro-N-[5-[2-methoxy-4-(2-methylpropyl)phenyl]-2-(2-methoxyphenyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine.

Molecular Properties

• Compound Name: 5,7-difluoro-N-[5-[2-methoxy-4-(2-methylpropyl)phenyl]-2-(2-methoxyphenyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine
• PubChem CID: 91565970
• Molecular Formula: C38H34F2N4O2
• Molecular Weight: 616.71 g/mol
• Exact Mass: 616.26
• IUPAC Name: 5,7-difluoro-N-[5-[2-methoxy-4-(2-methylpropyl)phenyl]-2-(2-methoxyphenyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine
• SMILES: COc1cc(CC(C)C)ccc1-c1cnc(-c2ccccc2OC)c(Nc2c(C)c(-c3ccccn3)nc3cc(F)cc(F)c23)c1
• InChI: InChI=1S/C38H34F2N4O2/c1-22(2)16-24-13-14-27(34(17-24)46-5)25-18-32(38(42-21-25)28-10-6-7-12-33(28)45-4)44-37-23(3)36(30-11-8-9-15-41-30)43-31-20-26(39)19-29(40)35(31)37/h6-15,17-22H,16H2,1-5H3,(H,43,44)
• InChIKey: WQCVVSWCBCINTG-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 69.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.71
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-N-[5-[2-methoxy-4-(2-methylpropyl)phenyl]-2-(2-methoxyphenyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine?

The IUPAC name of 5,7-difluoro-N-[5-[2-methoxy-4-(2-methylpropyl)phenyl]-2-(2-methoxyphenyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine (CID 91565970) is 5,7-difluoro-N-[5-[2-methoxy-4-(2-methylpropyl)phenyl]-2-(2-methoxyphenyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine.

What is the SMILES notation for 5,7-difluoro-N-[5-[2-methoxy-4-(2-methylpropyl)phenyl]-2-(2-methoxyphenyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine?

The canonical SMILES for 5,7-difluoro-N-[5-[2-methoxy-4-(2-methylpropyl)phenyl]-2-(2-methoxyphenyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine is COc1cc(CC(C)C)ccc1-c1cnc(-c2ccccc2OC)c(Nc2c(C)c(-c3ccccn3)nc3cc(F)cc(F)c23)c1.

What is the InChIKey of 5,7-difluoro-N-[5-[2-methoxy-4-(2-methylpropyl)phenyl]-2-(2-methoxyphenyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine?

The InChIKey is WQCVVSWCBCINTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F2N4O2/c1-22(2)16-24-13-14-27(34(17-24)46-5)25-18-32(38(42-21-25)28-10-6-7-12-33(28)45-4)44-37-23(3)36(30-11-8-9-15-41-30)43-31-20-26(39)19-29(40)35(31)37/h6-15,17-22H,16H2,1-5H3,(H,43,44).

What are the key properties of 5,7-difluoro-N-[5-[2-methoxy-4-(2-methylpropyl)phenyl]-2-(2-methoxyphenyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine?

5,7-difluoro-N-[5-[2-methoxy-4-(2-methylpropyl)phenyl]-2-(2-methoxyphenyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine has a molecular weight of 616.71 g/mol, XLogP of 9.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-difluoro-N-[5-[2-methoxy-4-(2-methylpropyl)phenyl]-2-(2-methoxyphenyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine is sourced from PubChem (CID 91565970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).