6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;4-[[(4S)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide

C26H32F2N4O5 — CID 166159356

About 6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;4-[[(4S)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide

6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;4-[[(4S)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 166159356) has the molecular formula C26H32F2N4O5 and a molecular weight of 518.56 g/mol. Its IUPAC name is 6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;4-[[(4S)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;4-[[(4S)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
• PubChem CID: 166159356
• Molecular Formula: C26H32F2N4O5
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.23
• IUPAC Name: 6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;4-[[(4S)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
• SMILES: CC1OC(C(=O)Nc2ccnc(C(N)=O)c2)C[C@@H]1C.Fc1cccc(OCCN2CC3(COC3)C2)c1F
• InChI: InChI=1S/C13H15F2NO2.C13H17N3O3/c14-10-2-1-3-11(12(10)15)18-5-4-16-6-13(7-16)8-17-9-13;1-7-5-11(19-8(7)2)13(18)16-9-3-4-15-10(6-9)12(14)17/h1-3H,4-9H2;3-4,6-8,11H,5H2,1-2H3,(H2,14,17)(H,15,16,18)/t;7-,8?,11?/m.0/s1
• InChIKey: VOOPRJUJDORMDH-QGPWGLDESA-N
• XLogP: 2.61
• TPSA: 116.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;4-[[(4S)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide?

The IUPAC name of 6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;4-[[(4S)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 166159356) is 6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;4-[[(4S)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide.

What is the SMILES notation for 6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;4-[[(4S)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide?

The canonical SMILES for 6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;4-[[(4S)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide is CC1OC(C(=O)Nc2ccnc(C(N)=O)c2)C[C@@H]1C.Fc1cccc(OCCN2CC3(COC3)C2)c1F.

What is the InChIKey of 6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;4-[[(4S)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide?

The InChIKey is VOOPRJUJDORMDH-QGPWGLDESA-N. The full InChI is InChI=1S/C13H15F2NO2.C13H17N3O3/c14-10-2-1-3-11(12(10)15)18-5-4-16-6-13(7-16)8-17-9-13;1-7-5-11(19-8(7)2)13(18)16-9-3-4-15-10(6-9)12(14)17/h1-3H,4-9H2;3-4,6-8,11H,5H2,1-2H3,(H2,14,17)(H,15,16,18)/t;7-,8?,11?/m.0/s1.

What are the key properties of 6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;4-[[(4S)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide?

6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;4-[[(4S)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 518.56 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;4-[[(4S)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 166159356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).