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

C25H26Cl2F4N4O3 — CID 87201026

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

6-[(1S,5R)-3-[[2-(2,5-dichloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 87201026) has the molecular formula C25H26Cl2F4N4O3 and a molecular weight of 577.41 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]-N-(2,2,2-trifluoroethyl)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]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• PubChem CID: 87201026
• Molecular Formula: C25H26Cl2F4N4O3
• Molecular Weight: 577.41 g/mol
• Exact Mass: 576.13
• IUPAC Name: 6-[(1S,5R)-3-[[2-(2,5-dichloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• SMILES: CC(C)(Oc1cc(Cl)c(F)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(F)(F)F)cn1
• InChI: InChI=1S/C25H26Cl2F4N4O3/c1-24(2,38-20-10-17(26)19(28)9-18(20)27)23(37)34-14-7-15-4-5-16(8-14)35(15)21-6-3-13(11-32-21)22(36)33-12-25(29,30)31/h3,6,9-11,14-16H,4-5,7-8,12H2,1-2H3,(H,33,36)(H,34,37)/t14?,15-,16+
• InChIKey: OEEOSNBTBVWINZ-MQVJKMGUSA-N
• XLogP: 5.29
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.41
LogP ≤ 5	5.29
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]-N-(2,2,2-trifluoroethyl)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]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 87201026) is 6-[(1S,5R)-3-[[2-(2,5-dichloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)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]-N-(2,2,2-trifluoroethyl)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]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is CC(C)(Oc1cc(Cl)c(F)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(F)(F)F)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]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

The InChIKey is OEEOSNBTBVWINZ-MQVJKMGUSA-N. The full InChI is InChI=1S/C25H26Cl2F4N4O3/c1-24(2,38-20-10-17(26)19(28)9-18(20)27)23(37)34-14-7-15-4-5-16(8-14)35(15)21-6-3-13(11-32-21)22(36)33-12-25(29,30)31/h3,6,9-11,14-16H,4-5,7-8,12H2,1-2H3,(H,33,36)(H,34,37)/t14?,15-,16+.

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]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

6-[(1S,5R)-3-[[2-(2,5-dichloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 577.41 g/mol, XLogP of 5.29, 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-(2,5-dichloro-4-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 87201026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).