[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]methanone;3,5-difluoropyridine-2-carbaldehyde;3,5-difluoropyridine-2-carbonitrile

C35H34F7N9O2 — CID 158221618

About [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]methanone;3,5-difluoropyridine-2-carbaldehyde;3,5-difluoropyridine-2-carbonitrile

[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]methanone;3,5-difluoropyridine-2-carbaldehyde;3,5-difluoropyridine-2-carbonitrile (PubChem CID 158221618) has the molecular formula C35H34F7N9O2 and a molecular weight of 745.70 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]methanone;3,5-difluoropyridine-2-carbaldehyde;3,5-difluoropyridine-2-carbonitrile.

Molecular Properties

• Compound Name: [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]methanone;3,5-difluoropyridine-2-carbaldehyde;3,5-difluoropyridine-2-carbonitrile
• PubChem CID: 158221618
• Molecular Formula: C35H34F7N9O2
• Molecular Weight: 745.70 g/mol
• Exact Mass: 745.27
• IUPAC Name: [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]methanone;3,5-difluoropyridine-2-carbaldehyde;3,5-difluoropyridine-2-carbonitrile
• SMILES: N#Cc1ncc(F)cc1F.Nc1cc(CN2CCC(F)(C(=O)N3CCC(NCc4ncc(F)cc4F)CC3)CC2)ccn1.O=Cc1ncc(F)cc1F
• InChI: InChI=1S/C23H29F3N6O.C6H2F2N2.C6H3F2NO/c24-17-12-19(25)20(30-13-17)14-29-18-2-7-32(8-3-18)22(33)23(26)4-9-31(10-5-23)15-16-1-6-28-21(27)11-16;7-4-1-5(8)6(2-9)10-3-4;7-4-1-5(8)6(3-10)9-2-4/h1,6,11-13,18,29H,2-5,7-10,14-15H2,(H2,27,28);1,3H;1-3H
• InChIKey: GDHRLHFVJINGRJ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 154.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.70
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]methanone;3,5-difluoropyridine-2-carbaldehyde;3,5-difluoropyridine-2-carbonitrile?

The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]methanone;3,5-difluoropyridine-2-carbaldehyde;3,5-difluoropyridine-2-carbonitrile (CID 158221618) is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]methanone;3,5-difluoropyridine-2-carbaldehyde;3,5-difluoropyridine-2-carbonitrile.

What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]methanone;3,5-difluoropyridine-2-carbaldehyde;3,5-difluoropyridine-2-carbonitrile?

The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]methanone;3,5-difluoropyridine-2-carbaldehyde;3,5-difluoropyridine-2-carbonitrile is N#Cc1ncc(F)cc1F.Nc1cc(CN2CCC(F)(C(=O)N3CCC(NCc4ncc(F)cc4F)CC3)CC2)ccn1.O=Cc1ncc(F)cc1F.

What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]methanone;3,5-difluoropyridine-2-carbaldehyde;3,5-difluoropyridine-2-carbonitrile?

The InChIKey is GDHRLHFVJINGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O.C6H2F2N2.C6H3F2NO/c24-17-12-19(25)20(30-13-17)14-29-18-2-7-32(8-3-18)22(33)23(26)4-9-31(10-5-23)15-16-1-6-28-21(27)11-16;7-4-1-5(8)6(2-9)10-3-4;7-4-1-5(8)6(3-10)9-2-4/h1,6,11-13,18,29H,2-5,7-10,14-15H2,(H2,27,28);1,3H;1-3H.

What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]methanone;3,5-difluoropyridine-2-carbaldehyde;3,5-difluoropyridine-2-carbonitrile?

[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]methanone;3,5-difluoropyridine-2-carbaldehyde;3,5-difluoropyridine-2-carbonitrile has a molecular weight of 745.70 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]methanone;3,5-difluoropyridine-2-carbaldehyde;3,5-difluoropyridine-2-carbonitrile is sourced from PubChem (CID 158221618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).