N-[3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-5-[(dimethylamino)methyl]pyridin-3-amine;methane

C31H39F2N5 — CID 142333826

About N-[3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-5-[(dimethylamino)methyl]pyridin-3-amine;methane

N-[3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-5-[(dimethylamino)methyl]pyridin-3-amine;methane (PubChem CID 142333826) has the molecular formula C31H39F2N5 and a molecular weight of 519.68 g/mol. Its IUPAC name is N-[3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-5-[(dimethylamino)methyl]pyridin-3-amine;methane.

Molecular Properties

• Compound Name: N-[3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-5-[(dimethylamino)methyl]pyridin-3-amine;methane
• PubChem CID: 142333826
• Molecular Formula: C31H39F2N5
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.32
• IUPAC Name: N-[3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-5-[(dimethylamino)methyl]pyridin-3-amine;methane
• SMILES: C.C=C(Nc1cncc(CN(C)C)c1)C(=C)c1cc(-c2cncc(CN3CCC(F)(F)CC3)c2)ccc1C
• InChI: InChI=1S/C30H35F2N5.CH4/c1-21-6-7-26(27-12-24(15-33-17-27)20-37-10-8-30(31,32)9-11-37)14-29(21)22(2)23(3)35-28-13-25(16-34-18-28)19-36(4)5;/h6-7,12-18,35H,2-3,8-11,19-20H2,1,4-5H3;1H4
• InChIKey: KNCBEMVKGQBWIM-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-5-[(dimethylamino)methyl]pyridin-3-amine;methane?

The IUPAC name of N-[3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-5-[(dimethylamino)methyl]pyridin-3-amine;methane (CID 142333826) is N-[3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-5-[(dimethylamino)methyl]pyridin-3-amine;methane.

What is the SMILES notation for N-[3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-5-[(dimethylamino)methyl]pyridin-3-amine;methane?

The canonical SMILES for N-[3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-5-[(dimethylamino)methyl]pyridin-3-amine;methane is C.C=C(Nc1cncc(CN(C)C)c1)C(=C)c1cc(-c2cncc(CN3CCC(F)(F)CC3)c2)ccc1C.

What is the InChIKey of N-[3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-5-[(dimethylamino)methyl]pyridin-3-amine;methane?

The InChIKey is KNCBEMVKGQBWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N5.CH4/c1-21-6-7-26(27-12-24(15-33-17-27)20-37-10-8-30(31,32)9-11-37)14-29(21)22(2)23(3)35-28-13-25(16-34-18-28)19-36(4)5;/h6-7,12-18,35H,2-3,8-11,19-20H2,1,4-5H3;1H4.

What are the key properties of N-[3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-5-[(dimethylamino)methyl]pyridin-3-amine;methane?

N-[3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-5-[(dimethylamino)methyl]pyridin-3-amine;methane has a molecular weight of 519.68 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-5-[(dimethylamino)methyl]pyridin-3-amine;methane is sourced from PubChem (CID 142333826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).