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

C36H38Cl2F2N4O4 — CID 170696478

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

N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]oxan-4-amine (PubChem CID 170696478) has the molecular formula C36H38Cl2F2N4O4 and a molecular weight of 699.63 g/mol. Its IUPAC name is N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]oxan-4-amine.

Molecular Properties

• Compound Name: N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]oxan-4-amine
• PubChem CID: 170696478
• Molecular Formula: C36H38Cl2F2N4O4
• Molecular Weight: 699.63 g/mol
• Exact Mass: 698.22
• IUPAC Name: N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]oxan-4-amine
• SMILES: COc1nc(-c2cccc(-c3ccnc(-c4ccc(CNC5CCOCC5)c(OC(F)F)c4)c3Cl)c2Cl)ccc1CNC1CCOCC1
• InChI: InChI=1S/C36H38Cl2F2N4O4/c1-45-35-24(21-43-26-12-17-47-18-13-26)7-8-30(44-35)29-4-2-3-27(32(29)37)28-9-14-41-34(33(28)38)22-5-6-23(31(19-22)48-36(39)40)20-42-25-10-15-46-16-11-25/h2-9,14,19,25-26,36,42-43H,10-13,15-18,20-21H2,1H3
• InChIKey: HUFPTYMCVIBQRB-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 86.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.63
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]oxan-4-amine (CID 170696478) is N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]oxan-4-amine.

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

The canonical SMILES for N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]oxan-4-amine is COc1nc(-c2cccc(-c3ccnc(-c4ccc(CNC5CCOCC5)c(OC(F)F)c4)c3Cl)c2Cl)ccc1CNC1CCOCC1.

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

The InChIKey is HUFPTYMCVIBQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl2F2N4O4/c1-45-35-24(21-43-26-12-17-47-18-13-26)7-8-30(44-35)29-4-2-3-27(32(29)37)28-9-14-41-34(33(28)38)22-5-6-23(31(19-22)48-36(39)40)20-42-25-10-15-46-16-11-25/h2-9,14,19,25-26,36,42-43H,10-13,15-18,20-21H2,1H3.

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

N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]oxan-4-amine has a molecular weight of 699.63 g/mol, XLogP of 7.93, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]oxan-4-amine is sourced from PubChem (CID 170696478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).