2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]anilino]sulfanylethyl 2-methylpropanoate

C31H41F2N5O4S — CID 170179156

About 2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]anilino]sulfanylethyl 2-methylpropanoate

2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]anilino]sulfanylethyl 2-methylpropanoate (PubChem CID 170179156) has the molecular formula C31H41F2N5O4S and a molecular weight of 617.76 g/mol. Its IUPAC name is 2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]anilino]sulfanylethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: 2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]anilino]sulfanylethyl 2-methylpropanoate
• PubChem CID: 170179156
• Molecular Formula: C31H41F2N5O4S
• Molecular Weight: 617.76 g/mol
• Exact Mass: 617.28
• IUPAC Name: 2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]anilino]sulfanylethyl 2-methylpropanoate
• SMILES: COc1ccc(NC(=O)c2ccc(NSCCOC(=O)C(C)C)cc2N2CCC3(CC2)CC3)nc1N1CCC(F)(F)CC1
• InChI: InChI=1S/C31H41F2N5O4S/c1-21(2)29(40)42-18-19-43-36-22-4-5-23(24(20-22)37-14-10-30(8-9-30)11-15-37)28(39)35-26-7-6-25(41-3)27(34-26)38-16-12-31(32,33)13-17-38/h4-7,20-21,36H,8-19H2,1-3H3,(H,34,35,39)
• InChIKey: NUPMWLAJYPWSCY-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.76
LogP ≤ 5	6.22
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-methoxy-2-pyridinyl]carbamoyl]anilino]sulfanylethyl 2-methylpropanoate?

The IUPAC name of 2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]anilino]sulfanylethyl 2-methylpropanoate (CID 170179156) is 2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]anilino]sulfanylethyl 2-methylpropanoate.

What is the SMILES notation for 2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]anilino]sulfanylethyl 2-methylpropanoate?

The canonical SMILES for 2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]anilino]sulfanylethyl 2-methylpropanoate is COc1ccc(NC(=O)c2ccc(NSCCOC(=O)C(C)C)cc2N2CCC3(CC2)CC3)nc1N1CCC(F)(F)CC1.

What is the InChIKey of 2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]anilino]sulfanylethyl 2-methylpropanoate?

The InChIKey is NUPMWLAJYPWSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F2N5O4S/c1-21(2)29(40)42-18-19-43-36-22-4-5-23(24(20-22)37-14-10-30(8-9-30)11-15-37)28(39)35-26-7-6-25(41-3)27(34-26)38-16-12-31(32,33)13-17-38/h4-7,20-21,36H,8-19H2,1-3H3,(H,34,35,39).

What are the key properties of 2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]anilino]sulfanylethyl 2-methylpropanoate?

2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]anilino]sulfanylethyl 2-methylpropanoate has a molecular weight of 617.76 g/mol, XLogP of 6.22, 11 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-methoxy-2-pyridinyl]carbamoyl]anilino]sulfanylethyl 2-methylpropanoate is sourced from PubChem (CID 170179156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).