6-[(1S,5R)-3-[[2-(2,5-dichloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide

C23H25Cl2FN4O3 — CID 66910446

About 6-[(1S,5R)-3-[[2-(2,5-dichloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide

6-[(1S,5R)-3-[[2-(2,5-dichloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide (PubChem CID 66910446) has the molecular formula C23H25Cl2FN4O3 and a molecular weight of 495.38 g/mol. Its IUPAC name is 6-[(1S,5R)-3-[[2-(2,5-dichloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(1S,5R)-3-[[2-(2,5-dichloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
• PubChem CID: 66910446
• Molecular Formula: C23H25Cl2FN4O3
• Molecular Weight: 495.38 g/mol
• Exact Mass: 494.13
• IUPAC Name: 6-[(1S,5R)-3-[[2-(2,5-dichloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
• SMILES: CC(C)(Oc1cc(Cl)c(F)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(N)=O)cn1
• InChI: InChI=1S/C23H25Cl2FN4O3/c1-23(2,33-19-10-16(24)18(26)9-17(19)25)22(32)29-13-7-14-4-5-15(8-13)30(14)20-6-3-12(11-28-20)21(27)31/h3,6,9-11,13-15H,4-5,7-8H2,1-2H3,(H2,27,31)(H,29,32)/t13?,14-,15+
• InChIKey: POPKBADXBSQNLL-GOOCMWNKSA-N
• XLogP: 4.10
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.38
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,5R)-3-[[2-(2,5-dichloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?

The IUPAC name of 6-[(1S,5R)-3-[[2-(2,5-dichloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide (CID 66910446) is 6-[(1S,5R)-3-[[2-(2,5-dichloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[(1S,5R)-3-[[2-(2,5-dichloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?

The canonical SMILES for 6-[(1S,5R)-3-[[2-(2,5-dichloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide is CC(C)(Oc1cc(Cl)c(F)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(N)=O)cn1.

What is the InChIKey of 6-[(1S,5R)-3-[[2-(2,5-dichloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?

The InChIKey is POPKBADXBSQNLL-GOOCMWNKSA-N. The full InChI is InChI=1S/C23H25Cl2FN4O3/c1-23(2,33-19-10-16(24)18(26)9-17(19)25)22(32)29-13-7-14-4-5-15(8-13)30(14)20-6-3-12(11-28-20)21(27)31/h3,6,9-11,13-15H,4-5,7-8H2,1-2H3,(H2,27,31)(H,29,32)/t13?,14-,15+.

What are the key properties of 6-[(1S,5R)-3-[[2-(2,5-dichloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?

6-[(1S,5R)-3-[[2-(2,5-dichloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide has a molecular weight of 495.38 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S,5R)-3-[[2-(2,5-dichloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66910446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).