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-amino-3-methylbutanoate

C32H44F2N6O4S — CID 170178788

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-amino-3-methylbutanoate

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-amino-3-methylbutanoate (PubChem CID 170178788) has the molecular formula C32H44F2N6O4S and a molecular weight of 646.81 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-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: 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-amino-3-methylbutanoate
• PubChem CID: 170178788
• Molecular Formula: C32H44F2N6O4S
• Molecular Weight: 646.81 g/mol
• Exact Mass: 646.31
• IUPAC Name: 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-amino-3-methylbutanoate
• SMILES: COc1ccc(NC(=O)c2ccc(SNCCOC(=O)[C@H](N)C(C)C)cc2N2CCC3(CC2)CC3)nc1N1CCC(F)(F)CC1
• InChI: InChI=1S/C32H44F2N6O4S/c1-21(2)27(35)30(42)44-19-14-36-45-22-4-5-23(24(20-22)39-15-10-31(8-9-31)11-16-39)29(41)38-26-7-6-25(43-3)28(37-26)40-17-12-32(33,34)13-18-40/h4-7,20-21,27,36H,8-19,35H2,1-3H3,(H,37,38,41)/t27-/m1/s1
• InChIKey: BMUYRJNEMWFIRR-HHHXNRCGSA-N
• XLogP: 5.08
• TPSA: 122.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.81
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

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-amino-3-methylbutanoate?

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-amino-3-methylbutanoate (CID 170178788) 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-amino-3-methylbutanoate.

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-amino-3-methylbutanoate?

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-amino-3-methylbutanoate is COc1ccc(NC(=O)c2ccc(SNCCOC(=O)[C@H](N)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 (2R)-2-amino-3-methylbutanoate?

The InChIKey is BMUYRJNEMWFIRR-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H44F2N6O4S/c1-21(2)27(35)30(42)44-19-14-36-45-22-4-5-23(24(20-22)39-15-10-31(8-9-31)11-16-39)29(41)38-26-7-6-25(43-3)28(37-26)40-17-12-32(33,34)13-18-40/h4-7,20-21,27,36H,8-19,35H2,1-3H3,(H,37,38,41)/t27-/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-amino-3-methylbutanoate?

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-amino-3-methylbutanoate has a molecular weight of 646.81 g/mol, XLogP of 5.08, 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-amino-3-methylbutanoate is sourced from PubChem (CID 170178788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).