2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]phenyl]sulfanylamino]ethyl pentanoate

C32H43F2N5O4S — CID 170178777

About 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]phenyl]sulfanylamino]ethyl pentanoate

2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]phenyl]sulfanylamino]ethyl pentanoate (PubChem CID 170178777) has the molecular formula C32H43F2N5O4S and a molecular weight of 631.79 g/mol. Its IUPAC name is 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]phenyl]sulfanylamino]ethyl pentanoate.

Molecular Properties

• Compound Name: 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]phenyl]sulfanylamino]ethyl pentanoate
• PubChem CID: 170178777
• Molecular Formula: C32H43F2N5O4S
• Molecular Weight: 631.79 g/mol
• Exact Mass: 631.30
• IUPAC Name: 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]phenyl]sulfanylamino]ethyl pentanoate
• SMILES: CCCCC(=O)OCCNSc1ccc(NC(=O)c2ccc(OC)c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
• InChI: InChI=1S/C32H43F2N5O4S/c1-3-4-5-28(40)43-21-16-35-44-23-6-7-24(26(22-23)38-17-12-31(10-11-31)13-18-38)37-30(41)25-8-9-27(42-2)29(36-25)39-19-14-32(33,34)15-20-39/h6-9,22,35H,3-5,10-21H2,1-2H3,(H,37,41)
• InChIKey: XDGREPCROSGVJI-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.79
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]phenyl]sulfanylamino]ethyl pentanoate?

The IUPAC name of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]phenyl]sulfanylamino]ethyl pentanoate (CID 170178777) is 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]phenyl]sulfanylamino]ethyl pentanoate.

What is the SMILES notation for 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]phenyl]sulfanylamino]ethyl pentanoate?

The canonical SMILES for 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]phenyl]sulfanylamino]ethyl pentanoate is CCCCC(=O)OCCNSc1ccc(NC(=O)c2ccc(OC)c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1.

What is the InChIKey of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]phenyl]sulfanylamino]ethyl pentanoate?

The InChIKey is XDGREPCROSGVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F2N5O4S/c1-3-4-5-28(40)43-21-16-35-44-23-6-7-24(26(22-23)38-17-12-31(10-11-31)13-18-38)37-30(41)25-8-9-27(42-2)29(36-25)39-19-14-32(33,34)15-20-39/h6-9,22,35H,3-5,10-21H2,1-2H3,(H,37,41).

What are the key properties of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]phenyl]sulfanylamino]ethyl pentanoate?

2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]phenyl]sulfanylamino]ethyl pentanoate has a molecular weight of 631.79 g/mol, XLogP of 6.29, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]phenyl]sulfanylamino]ethyl pentanoate is sourced from PubChem (CID 170178777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).