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

C32H43F2N5O4S — CID 170178773

IUPAC2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]anilino]sulfanylethyl pentanoate
SMILESCCCCC(=O)OCCSNc1ccc(NC(=O)c2ccc(OC)c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C32H43F2N5O4S/c1-3-4-5-28(40)43-20-21-44-37-23-6-7-24(26(22-23)38-16-12-31(10-11-31)13-17-38)36-30(41)25-8-9-27(42-2)29(35-25)39-18-14-32(33,34)15-19-39/h6-9,22,37H,3-5,10-21H2,1-2H3,(H,36,41)
InChIKeyCCYULIYXQKCZAS-UHFFFAOYSA-N
MW631.79 g/mol
LogP6.75
Rot. Bonds13

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

2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]anilino]sulfanylethyl pentanoate (PubChem CID 170178773) 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]anilino]sulfanylethyl pentanoate.

Molecular Properties

Compound Name2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]anilino]sulfanylethyl pentanoate
PubChem CID170178773
Molecular FormulaC32H43F2N5O4S
Molecular Weight631.79 g/mol
Exact Mass631.30
IUPAC Name2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]anilino]sulfanylethyl pentanoate
SMILESCCCCC(=O)OCCSNc1ccc(NC(=O)c2ccc(OC)c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C32H43F2N5O4S/c1-3-4-5-28(40)43-20-21-44-37-23-6-7-24(26(22-23)38-16-12-31(10-11-31)13-17-38)36-30(41)25-8-9-27(42-2)29(35-25)39-18-14-32(33,34)15-19-39/h6-9,22,37H,3-5,10-21H2,1-2H3,(H,36,41)
InChIKeyCCYULIYXQKCZAS-UHFFFAOYSA-N
XLogP6.75
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.79
LogP ≤ 56.75
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-methoxypyridine-2-carbonyl]amino]anilino]sulfanylethyl 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]anilino]sulfanylethyl pentanoate (CID 170178773) is 2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]anilino]sulfanylethyl 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]anilino]sulfanylethyl 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]anilino]sulfanylethyl pentanoate is CCCCC(=O)OCCSNc1ccc(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]anilino]sulfanylethyl pentanoate?
The InChIKey is CCYULIYXQKCZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F2N5O4S/c1-3-4-5-28(40)43-20-21-44-37-23-6-7-24(26(22-23)38-16-12-31(10-11-31)13-17-38)36-30(41)25-8-9-27(42-2)29(35-25)39-18-14-32(33,34)15-19-39/h6-9,22,37H,3-5,10-21H2,1-2H3,(H,36,41).
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]anilino]sulfanylethyl pentanoate?
2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]anilino]sulfanylethyl pentanoate has a molecular weight of 631.79 g/mol, XLogP of 6.75, 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]anilino]sulfanylethyl pentanoate is sourced from PubChem (CID 170178773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).