N-[[4-[3-fluoro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine

C36H40F2N4O4 — CID 170697616

About N-[[4-[3-fluoro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine

N-[[4-[3-fluoro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine (PubChem CID 170697616) has the molecular formula C36H40F2N4O4 and a molecular weight of 630.74 g/mol. Its IUPAC name is N-[[4-[3-fluoro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine.

Molecular Properties

• Compound Name: N-[[4-[3-fluoro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine
• PubChem CID: 170697616
• Molecular Formula: C36H40F2N4O4
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.30
• IUPAC Name: N-[[4-[3-fluoro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine
• SMILES: COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCOCC5)c(OC)n4)c3F)c2F)ccc1CNC1CCOCC1
• InChI: InChI=1S/C36H40F2N4O4/c1-43-32-20-23(6-7-24(32)21-40-26-11-16-45-17-12-26)35-34(38)29(10-15-39-35)28-4-3-5-30(33(28)37)31-9-8-25(36(42-31)44-2)22-41-27-13-18-46-19-14-27/h3-10,15,20,26-27,40-41H,11-14,16-19,21-22H2,1-2H3
• InChIKey: VVSKEVBKCMNBPT-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 86.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-fluoro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine?

The IUPAC name of N-[[4-[3-fluoro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine (CID 170697616) is N-[[4-[3-fluoro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine.

What is the SMILES notation for N-[[4-[3-fluoro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine?

The canonical SMILES for N-[[4-[3-fluoro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCOCC5)c(OC)n4)c3F)c2F)ccc1CNC1CCOCC1.

What is the InChIKey of N-[[4-[3-fluoro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine?

The InChIKey is VVSKEVBKCMNBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F2N4O4/c1-43-32-20-23(6-7-24(32)21-40-26-11-16-45-17-12-26)35-34(38)29(10-15-39-35)28-4-3-5-30(33(28)37)31-9-8-25(36(42-31)44-2)22-41-27-13-18-46-19-14-27/h3-10,15,20,26-27,40-41H,11-14,16-19,21-22H2,1-2H3.

What are the key properties of N-[[4-[3-fluoro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine?

N-[[4-[3-fluoro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine has a molecular weight of 630.74 g/mol, XLogP of 6.31, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-fluoro-4-[2-fluoro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine is sourced from PubChem (CID 170697616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).