4-[1-[(E)-3-[4-(5-amino-6-fluoro-2-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide

C29H34FN5O — CID 177355066

About 4-[1-[(E)-3-[4-(5-amino-6-fluoro-2-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide

4-[1-[(E)-3-[4-(5-amino-6-fluoro-2-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide (PubChem CID 177355066) has the molecular formula C29H34FN5O and a molecular weight of 487.62 g/mol. Its IUPAC name is 4-[1-[(E)-3-[4-(5-amino-6-fluoro-2-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[1-[(E)-3-[4-(5-amino-6-fluoro-2-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide
• PubChem CID: 177355066
• Molecular Formula: C29H34FN5O
• Molecular Weight: 487.62 g/mol
• Exact Mass: 487.27
• IUPAC Name: 4-[1-[(E)-3-[4-(5-amino-6-fluoro-2-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide
• SMILES: C/C(=C\c1c(-c2ccc(N)c(F)n2)ccnc1C)CN1CCC(c2ccc(C(=O)N(C)C)cc2)CC1
• InChI: InChI=1S/C29H34FN5O/c1-19(17-25-20(2)32-14-11-24(25)27-10-9-26(31)28(30)33-27)18-35-15-12-22(13-16-35)21-5-7-23(8-6-21)29(36)34(3)4/h5-11,14,17,22H,12-13,15-16,18,31H2,1-4H3/b19-17+
• InChIKey: SCLLMKYCUAGXKT-HTXNQAPBSA-N
• XLogP: 5.16
• TPSA: 75.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.62
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(E)-3-[4-(5-amino-6-fluoro-2-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[1-[(E)-3-[4-(5-amino-6-fluoro-2-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide (CID 177355066) is 4-[1-[(E)-3-[4-(5-amino-6-fluoro-2-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[1-[(E)-3-[4-(5-amino-6-fluoro-2-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[1-[(E)-3-[4-(5-amino-6-fluoro-2-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide is C/C(=C\c1c(-c2ccc(N)c(F)n2)ccnc1C)CN1CCC(c2ccc(C(=O)N(C)C)cc2)CC1.

What is the InChIKey of 4-[1-[(E)-3-[4-(5-amino-6-fluoro-2-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide?

The InChIKey is SCLLMKYCUAGXKT-HTXNQAPBSA-N. The full InChI is InChI=1S/C29H34FN5O/c1-19(17-25-20(2)32-14-11-24(25)27-10-9-26(31)28(30)33-27)18-35-15-12-22(13-16-35)21-5-7-23(8-6-21)29(36)34(3)4/h5-11,14,17,22H,12-13,15-16,18,31H2,1-4H3/b19-17+.

What are the key properties of 4-[1-[(E)-3-[4-(5-amino-6-fluoro-2-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide?

4-[1-[(E)-3-[4-(5-amino-6-fluoro-2-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide has a molecular weight of 487.62 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(E)-3-[4-(5-amino-6-fluoro-2-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 177355066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).