6-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-5,5-dideuterio-1,4-diazepan-1-yl]-N-pyridin-4-ylpyridine-2-carboxamide

C28H32ClFN6O — CID 118887247

About 6-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-5,5-dideuterio-1,4-diazepan-1-yl]-N-pyridin-4-ylpyridine-2-carboxamide

6-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-5,5-dideuterio-1,4-diazepan-1-yl]-N-pyridin-4-ylpyridine-2-carboxamide (PubChem CID 118887247) has the molecular formula C28H32ClFN6O and a molecular weight of 525.07 g/mol. Its IUPAC name is 6-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-5,5-dideuterio-1,4-diazepan-1-yl]-N-pyridin-4-ylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-5,5-dideuterio-1,4-diazepan-1-yl]-N-pyridin-4-ylpyridine-2-carboxamide
• PubChem CID: 118887247
• Molecular Formula: C28H32ClFN6O
• Molecular Weight: 525.07 g/mol
• Exact Mass: 524.24
• IUPAC Name: 6-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-5,5-dideuterio-1,4-diazepan-1-yl]-N-pyridin-4-ylpyridine-2-carboxamide
• SMILES: [2H]C1([2H])CCN(c2cccc(C(=O)Nc3ccncc3)n2)CCN1C1CCN(Cc2ccc(F)cc2Cl)CC1
• InChI: InChI=1S/C28H32ClFN6O/c29-25-19-22(30)6-5-21(25)20-34-15-9-24(10-16-34)35-13-2-14-36(18-17-35)27-4-1-3-26(33-27)28(37)32-23-7-11-31-12-8-23/h1,3-8,11-12,19,24H,2,9-10,13-18,20H2,(H,31,32,37)/i13D2
• InChIKey: MPOCAUOCMSZBJA-KLTYLHELSA-N
• XLogP: 4.70
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.07
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-5,5-dideuterio-1,4-diazepan-1-yl]-N-pyridin-4-ylpyridine-2-carboxamide?

The IUPAC name of 6-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-5,5-dideuterio-1,4-diazepan-1-yl]-N-pyridin-4-ylpyridine-2-carboxamide (CID 118887247) is 6-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-5,5-dideuterio-1,4-diazepan-1-yl]-N-pyridin-4-ylpyridine-2-carboxamide.

What is the SMILES notation for 6-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-5,5-dideuterio-1,4-diazepan-1-yl]-N-pyridin-4-ylpyridine-2-carboxamide?

The canonical SMILES for 6-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-5,5-dideuterio-1,4-diazepan-1-yl]-N-pyridin-4-ylpyridine-2-carboxamide is [2H]C1([2H])CCN(c2cccc(C(=O)Nc3ccncc3)n2)CCN1C1CCN(Cc2ccc(F)cc2Cl)CC1.

What is the InChIKey of 6-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-5,5-dideuterio-1,4-diazepan-1-yl]-N-pyridin-4-ylpyridine-2-carboxamide?

The InChIKey is MPOCAUOCMSZBJA-KLTYLHELSA-N. The full InChI is InChI=1S/C28H32ClFN6O/c29-25-19-22(30)6-5-21(25)20-34-15-9-24(10-16-34)35-13-2-14-36(18-17-35)27-4-1-3-26(33-27)28(37)32-23-7-11-31-12-8-23/h1,3-8,11-12,19,24H,2,9-10,13-18,20H2,(H,31,32,37)/i13D2.

What are the key properties of 6-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-5,5-dideuterio-1,4-diazepan-1-yl]-N-pyridin-4-ylpyridine-2-carboxamide?

6-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-5,5-dideuterio-1,4-diazepan-1-yl]-N-pyridin-4-ylpyridine-2-carboxamide has a molecular weight of 525.07 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-5,5-dideuterio-1,4-diazepan-1-yl]-N-pyridin-4-ylpyridine-2-carboxamide is sourced from PubChem (CID 118887247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).