6-fluoro-N-methyl-5-[4-[(2-methyl-3-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

C24H29FN6O2 — CID 171544972

About 6-fluoro-N-methyl-5-[4-[(2-methyl-3-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

6-fluoro-N-methyl-5-[4-[(2-methyl-3-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 171544972) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 6-fluoro-N-methyl-5-[4-[(2-methyl-3-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-fluoro-N-methyl-5-[4-[(2-methyl-3-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
• PubChem CID: 171544972
• Molecular Formula: C24H29FN6O2
• Molecular Weight: 452.53 g/mol
• Exact Mass: 452.23
• IUPAC Name: 6-fluoro-N-methyl-5-[4-[(2-methyl-3-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
• SMILES: CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(c3)NC(=O)C(C)N5CCC4)CC2)c(F)n1
• InChI: InChI=1S/C24H29FN6O2/c1-15-23(32)28-19-13-16(12-17-4-3-7-31(15)21(17)19)14-29-8-10-30(11-9-29)20-6-5-18(24(33)26-2)27-22(20)25/h5-6,12-13,15H,3-4,7-11,14H2,1-2H3,(H,26,33)(H,28,32)
• InChIKey: RIUYUOMJJBSSCT-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 80.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.53
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-methyl-5-[4-[(2-methyl-3-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

The IUPAC name of 6-fluoro-N-methyl-5-[4-[(2-methyl-3-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (CID 171544972) is 6-fluoro-N-methyl-5-[4-[(2-methyl-3-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.

What is the SMILES notation for 6-fluoro-N-methyl-5-[4-[(2-methyl-3-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

The canonical SMILES for 6-fluoro-N-methyl-5-[4-[(2-methyl-3-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(c3)NC(=O)C(C)N5CCC4)CC2)c(F)n1.

What is the InChIKey of 6-fluoro-N-methyl-5-[4-[(2-methyl-3-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

The InChIKey is RIUYUOMJJBSSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-15-23(32)28-19-13-16(12-17-4-3-7-31(15)21(17)19)14-29-8-10-30(11-9-29)20-6-5-18(24(33)26-2)27-22(20)25/h5-6,12-13,15H,3-4,7-11,14H2,1-2H3,(H,26,33)(H,28,32).

What are the key properties of 6-fluoro-N-methyl-5-[4-[(2-methyl-3-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

6-fluoro-N-methyl-5-[4-[(2-methyl-3-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 452.53 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-N-methyl-5-[4-[(2-methyl-3-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 171544972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).