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

C25H28ClF3N4O3 — CID 87201035

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

6-[(1S,5R)-3-[[2-(2-chloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide (PubChem CID 87201035) has the molecular formula C25H28ClF3N4O3 and a molecular weight of 524.97 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-(2,2-difluoroethyl)pyridine-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-(2,2-difluoroethyl)pyridine-3-carboxamide
• PubChem CID: 87201035
• Molecular Formula: C25H28ClF3N4O3
• Molecular Weight: 524.97 g/mol
• Exact Mass: 524.18
• IUPAC Name: 6-[(1S,5R)-3-[[2-(2-chloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide
• SMILES: CC(C)(Oc1ccc(F)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(F)F)cn1
• InChI: InChI=1S/C25H28ClF3N4O3/c1-25(2,36-20-7-4-15(27)9-19(20)26)24(35)32-16-10-17-5-6-18(11-16)33(17)22-8-3-14(12-30-22)23(34)31-13-21(28)29/h3-4,7-9,12,16-18,21H,5-6,10-11,13H2,1-2H3,(H,31,34)(H,32,35)/t16?,17-,18+
• InChIKey: REIKZLCQUSELFH-AYHJJNSGSA-N
• XLogP: 4.34
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.97
LogP ≤ 5	4.34
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-(2,2-difluoroethyl)pyridine-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-(2,2-difluoroethyl)pyridine-3-carboxamide (CID 87201035) is 6-[(1S,5R)-3-[[2-(2-chloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-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-(2,2-difluoroethyl)pyridine-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-(2,2-difluoroethyl)pyridine-3-carboxamide is CC(C)(Oc1ccc(F)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(F)F)cn1.

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-(2,2-difluoroethyl)pyridine-3-carboxamide?

The InChIKey is REIKZLCQUSELFH-AYHJJNSGSA-N. The full InChI is InChI=1S/C25H28ClF3N4O3/c1-25(2,36-20-7-4-15(27)9-19(20)26)24(35)32-16-10-17-5-6-18(11-16)33(17)22-8-3-14(12-30-22)23(34)31-13-21(28)29/h3-4,7-9,12,16-18,21H,5-6,10-11,13H2,1-2H3,(H,31,34)(H,32,35)/t16?,17-,18+.

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-(2,2-difluoroethyl)pyridine-3-carboxamide?

6-[(1S,5R)-3-[[2-(2-chloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide has a molecular weight of 524.97 g/mol, XLogP of 4.34, 8 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-(2,2-difluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 87201035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).