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

C31H42F2N6O4S — CID 170178786

IUPAC2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]ethyl (2R)-2-aminobutanoate
SMILESCC[C@@H](N)C(=O)OCCNSc1ccc(C(=O)Nc2ccc(OC)c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C31H42F2N6O4S/c1-3-23(34)29(41)43-19-14-35-44-21-4-5-22(24(20-21)38-15-10-30(8-9-30)11-16-38)28(40)37-26-7-6-25(42-2)27(36-26)39-17-12-31(32,33)13-18-39/h4-7,20,23,35H,3,8-19,34H2,1-2H3,(H,36,37,40)/t23-/m1/s1
InChIKeyLPEXELUPAUBNST-HSZRJFAPSA-N
MW632.78 g/mol
LogP4.84
Rot. Bonds12

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 (2R)-2-aminobutanoate

2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]ethyl (2R)-2-aminobutanoate (PubChem CID 170178786) has the molecular formula C31H42F2N6O4S and a molecular weight of 632.78 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 (2R)-2-aminobutanoate.

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 (2R)-2-aminobutanoate
PubChem CID170178786
Molecular FormulaC31H42F2N6O4S
Molecular Weight632.78 g/mol
Exact Mass632.30
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 (2R)-2-aminobutanoate
SMILESCC[C@@H](N)C(=O)OCCNSc1ccc(C(=O)Nc2ccc(OC)c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C31H42F2N6O4S/c1-3-23(34)29(41)43-19-14-35-44-21-4-5-22(24(20-21)38-15-10-30(8-9-30)11-16-38)28(40)37-26-7-6-25(42-2)27(36-26)39-17-12-31(32,33)13-18-39/h4-7,20,23,35H,3,8-19,34H2,1-2H3,(H,36,37,40)/t23-/m1/s1
InChIKeyLPEXELUPAUBNST-HSZRJFAPSA-N
XLogP4.84
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.78
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 (2R)-2-aminobutanoate?
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 (2R)-2-aminobutanoate (CID 170178786) 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 (2R)-2-aminobutanoate.
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 (2R)-2-aminobutanoate?
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 (2R)-2-aminobutanoate is CC[C@@H](N)C(=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 (2R)-2-aminobutanoate?
The InChIKey is LPEXELUPAUBNST-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H42F2N6O4S/c1-3-23(34)29(41)43-19-14-35-44-21-4-5-22(24(20-21)38-15-10-30(8-9-30)11-16-38)28(40)37-26-7-6-25(42-2)27(36-26)39-17-12-31(32,33)13-18-39/h4-7,20,23,35H,3,8-19,34H2,1-2H3,(H,36,37,40)/t23-/m1/s1.
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 (2R)-2-aminobutanoate?
2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]ethyl (2R)-2-aminobutanoate has a molecular weight of 632.78 g/mol, XLogP of 4.84, 12 rotatable bonds, 3 hydrogen bond donors, and 10 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 (2R)-2-aminobutanoate is sourced from PubChem (CID 170178786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).