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

C30H39F2N5O4S — CID 170178774

IUPAC2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]ethyl propanoate
SMILESCCC(=O)OCCNSc1ccc(C(=O)Nc2ccc(OC)c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C30H39F2N5O4S/c1-3-26(38)41-19-14-33-42-21-4-5-22(23(20-21)36-15-10-29(8-9-29)11-16-36)28(39)35-25-7-6-24(40-2)27(34-25)37-17-12-30(31,32)13-18-37/h4-7,20,33H,3,8-19H2,1-2H3,(H,34,35,39)
InChIKeyGZZCJVWUVGXVSP-UHFFFAOYSA-N
MW603.74 g/mol
LogP5.51
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 propanoate

2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]ethyl propanoate (PubChem CID 170178774) has the molecular formula C30H39F2N5O4S and a molecular weight of 603.74 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 propanoate.

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 propanoate
PubChem CID170178774
Molecular FormulaC30H39F2N5O4S
Molecular Weight603.74 g/mol
Exact Mass603.27
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 propanoate
SMILESCCC(=O)OCCNSc1ccc(C(=O)Nc2ccc(OC)c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C30H39F2N5O4S/c1-3-26(38)41-19-14-33-42-21-4-5-22(23(20-21)36-15-10-29(8-9-29)11-16-36)28(39)35-25-7-6-24(40-2)27(34-25)37-17-12-30(31,32)13-18-37/h4-7,20,33H,3,8-19H2,1-2H3,(H,34,35,39)
InChIKeyGZZCJVWUVGXVSP-UHFFFAOYSA-N
XLogP5.51
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.74
LogP ≤ 55.51
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 propanoate?
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 propanoate (CID 170178774) 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 propanoate.
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 propanoate?
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 propanoate is CCC(=O)OCCNSc1ccc(C(=O)Nc2ccc(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-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]ethyl propanoate?
The InChIKey is GZZCJVWUVGXVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F2N5O4S/c1-3-26(38)41-19-14-33-42-21-4-5-22(23(20-21)36-15-10-29(8-9-29)11-16-36)28(39)35-25-7-6-24(40-2)27(34-25)37-17-12-30(31,32)13-18-37/h4-7,20,33H,3,8-19H2,1-2H3,(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]phenyl]sulfanylamino]ethyl propanoate?
2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]ethyl propanoate has a molecular weight of 603.74 g/mol, XLogP of 5.51, 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 propanoate is sourced from PubChem (CID 170178774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).