6-[(1S,5R)-3-[[2-(2-chloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-propan-2-ylpyridine-3-carboxamide

C26H32ClFN4O3 — CID 66910457

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

6-[(1S,5R)-3-[[2-(2-chloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-propan-2-ylpyridine-3-carboxamide (PubChem CID 66910457) has the molecular formula C26H32ClFN4O3 and a molecular weight of 503.02 g/mol. Its IUPAC name is 6-[(1S,5R)-3-[[2-(2-chloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(1S,5R)-3-[[2-(2-chloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-propan-2-ylpyridine-3-carboxamide
• PubChem CID: 66910457
• Molecular Formula: C26H32ClFN4O3
• Molecular Weight: 503.02 g/mol
• Exact Mass: 502.21
• IUPAC Name: 6-[(1S,5R)-3-[[2-(2-chloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-propan-2-ylpyridine-3-carboxamide
• SMILES: CC(C)NC(=O)c1ccc(N2[C@@H]3CC[C@H]2CC(NC(=O)C(C)(C)Oc2ccc(F)cc2Cl)C3)nc1
• InChI: InChI=1S/C26H32ClFN4O3/c1-15(2)30-24(33)16-5-10-23(29-14-16)32-19-7-8-20(32)13-18(12-19)31-25(34)26(3,4)35-22-9-6-17(28)11-21(22)27/h5-6,9-11,14-15,18-20H,7-8,12-13H2,1-4H3,(H,30,33)(H,31,34)/t18?,19-,20+
• InChIKey: QTVSAYORIRMUMT-IHWFROFDSA-N
• XLogP: 4.49
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.02
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[(1S,5R)-3-[[2-(2-chloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-propan-2-ylpyridine-3-carboxamide (CID 66910457) is 6-[(1S,5R)-3-[[2-(2-chloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-propan-2-ylpyridine-3-carboxamide.

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

The canonical SMILES for 6-[(1S,5R)-3-[[2-(2-chloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-propan-2-ylpyridine-3-carboxamide is CC(C)NC(=O)c1ccc(N2[C@@H]3CC[C@H]2CC(NC(=O)C(C)(C)Oc2ccc(F)cc2Cl)C3)nc1.

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

The InChIKey is QTVSAYORIRMUMT-IHWFROFDSA-N. The full InChI is InChI=1S/C26H32ClFN4O3/c1-15(2)30-24(33)16-5-10-23(29-14-16)32-19-7-8-20(32)13-18(12-19)31-25(34)26(3,4)35-22-9-6-17(28)11-21(22)27/h5-6,9-11,14-15,18-20H,7-8,12-13H2,1-4H3,(H,30,33)(H,31,34)/t18?,19-,20+.

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

6-[(1S,5R)-3-[[2-(2-chloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-propan-2-ylpyridine-3-carboxamide has a molecular weight of 503.02 g/mol, XLogP of 4.49, 7 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-chloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 66910457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).