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

C31H41F2N5O4S — CID 170178776

IUPAC2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]phenyl]sulfanylamino]ethyl butanoate
SMILESCCCC(=O)OCCNSc1ccc(NC(=O)c2ccc(OC)c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C31H41F2N5O4S/c1-3-4-27(39)42-20-15-34-43-22-5-6-23(25(21-22)37-16-11-30(9-10-30)12-17-37)36-29(40)24-7-8-26(41-2)28(35-24)38-18-13-31(32,33)14-19-38/h5-8,21,34H,3-4,9-20H2,1-2H3,(H,36,40)
InChIKeyHEWIQEFPBRINKO-UHFFFAOYSA-N
MW617.76 g/mol
LogP5.90
Rot. Bonds12

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 butanoate

2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]phenyl]sulfanylamino]ethyl butanoate (PubChem CID 170178776) 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-methoxypyridine-2-carbonyl]amino]phenyl]sulfanylamino]ethyl butanoate.

Molecular Properties

Compound Name2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]phenyl]sulfanylamino]ethyl butanoate
PubChem CID170178776
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-methoxypyridine-2-carbonyl]amino]phenyl]sulfanylamino]ethyl butanoate
SMILESCCCC(=O)OCCNSc1ccc(NC(=O)c2ccc(OC)c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C31H41F2N5O4S/c1-3-4-27(39)42-20-15-34-43-22-5-6-23(25(21-22)37-16-11-30(9-10-30)12-17-37)36-29(40)24-7-8-26(41-2)28(35-24)38-18-13-31(32,33)14-19-38/h5-8,21,34H,3-4,9-20H2,1-2H3,(H,36,40)
InChIKeyHEWIQEFPBRINKO-UHFFFAOYSA-N
XLogP5.90
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.76
LogP ≤ 55.90
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-methoxypyridine-2-carbonyl]amino]phenyl]sulfanylamino]ethyl butanoate?
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 butanoate (CID 170178776) 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 butanoate.
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 butanoate?
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 butanoate is CCCC(=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 butanoate?
The InChIKey is HEWIQEFPBRINKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F2N5O4S/c1-3-4-27(39)42-20-15-34-43-22-5-6-23(25(21-22)37-16-11-30(9-10-30)12-17-37)36-29(40)24-7-8-26(41-2)28(35-24)38-18-13-31(32,33)14-19-38/h5-8,21,34H,3-4,9-20H2,1-2H3,(H,36,40).
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 butanoate?
2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]phenyl]sulfanylamino]ethyl butanoate has a molecular weight of 617.76 g/mol, XLogP of 5.90, 12 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 butanoate is sourced from PubChem (CID 170178776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).