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

C31H41F2N5O4S — CID 170178775

IUPAC2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]ethyl 2-methylpropanoate
SMILESCOc1ccc(NC(=O)c2ccc(SNCCOC(=O)C(C)C)cc2N2CCC3(CC2)CC3)nc1N1CCC(F)(F)CC1
InChIInChI=1S/C31H41F2N5O4S/c1-21(2)29(40)42-19-14-34-43-22-4-5-23(24(20-22)37-15-10-30(8-9-30)11-16-37)28(39)36-26-7-6-25(41-3)27(35-26)38-17-12-31(32,33)13-18-38/h4-7,20-21,34H,8-19H2,1-3H3,(H,35,36,39)
InChIKeyUMAHTRALSOHYCY-UHFFFAOYSA-N
MW617.76 g/mol
LogP5.75
Rot. Bonds11

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

2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]ethyl 2-methylpropanoate (PubChem CID 170178775) 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]phenyl]sulfanylamino]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]ethyl 2-methylpropanoate
PubChem CID170178775
Molecular FormulaC31H41F2N5O4S
Molecular Weight617.76 g/mol
Exact Mass617.28
IUPAC Name2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]ethyl 2-methylpropanoate
SMILESCOc1ccc(NC(=O)c2ccc(SNCCOC(=O)C(C)C)cc2N2CCC3(CC2)CC3)nc1N1CCC(F)(F)CC1
InChIInChI=1S/C31H41F2N5O4S/c1-21(2)29(40)42-19-14-34-43-22-4-5-23(24(20-22)37-15-10-30(8-9-30)11-16-37)28(39)36-26-7-6-25(41-3)27(35-26)38-17-12-31(32,33)13-18-38/h4-7,20-21,34H,8-19H2,1-3H3,(H,35,36,39)
InChIKeyUMAHTRALSOHYCY-UHFFFAOYSA-N
XLogP5.75
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.76
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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]phenyl]sulfanylamino]ethyl 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]phenyl]sulfanylamino]ethyl 2-methylpropanoate (CID 170178775) is 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]ethyl 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]phenyl]sulfanylamino]ethyl 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]phenyl]sulfanylamino]ethyl 2-methylpropanoate is COc1ccc(NC(=O)c2ccc(SNCCOC(=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]phenyl]sulfanylamino]ethyl 2-methylpropanoate?
The InChIKey is UMAHTRALSOHYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F2N5O4S/c1-21(2)29(40)42-19-14-34-43-22-4-5-23(24(20-22)37-15-10-30(8-9-30)11-16-37)28(39)36-26-7-6-25(41-3)27(35-26)38-17-12-31(32,33)13-18-38/h4-7,20-21,34H,8-19H2,1-3H3,(H,35,36,39).
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]phenyl]sulfanylamino]ethyl 2-methylpropanoate?
2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]ethyl 2-methylpropanoate has a molecular weight of 617.76 g/mol, XLogP of 5.75, 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]phenyl]sulfanylamino]ethyl 2-methylpropanoate is sourced from PubChem (CID 170178775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).