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

C28H35F2N5O4S — CID 170178975

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

methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]acetate (PubChem CID 170178975) has the molecular formula C28H35F2N5O4S and a molecular weight of 575.68 g/mol. Its IUPAC name is methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]acetate
• PubChem CID: 170178975
• Molecular Formula: C28H35F2N5O4S
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.24
• IUPAC Name: methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]acetate
• SMILES: COC(=O)CNSc1ccc(C(=O)Nc2ccc(OC)c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
• InChI: InChI=1S/C28H35F2N5O4S/c1-38-22-5-6-23(32-25(22)35-15-11-28(29,30)12-16-35)33-26(37)20-4-3-19(40-31-18-24(36)39-2)17-21(20)34-13-9-27(7-8-27)10-14-34/h3-6,17,31H,7-16,18H2,1-2H3,(H,32,33,37)
• InChIKey: IRBKTAVNFRLHRP-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]acetate?

The IUPAC name of methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]acetate (CID 170178975) is methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]acetate.

What is the SMILES notation for methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]acetate?

The canonical SMILES for methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]acetate is COC(=O)CNSc1ccc(C(=O)Nc2ccc(OC)c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1.

What is the InChIKey of methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]acetate?

The InChIKey is IRBKTAVNFRLHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N5O4S/c1-38-22-5-6-23(32-25(22)35-15-11-28(29,30)12-16-35)33-26(37)20-4-3-19(40-31-18-24(36)39-2)17-21(20)34-13-9-27(7-8-27)10-14-34/h3-6,17,31H,7-16,18H2,1-2H3,(H,32,33,37).

What are the key properties of methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]acetate?

methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]acetate has a molecular weight of 575.68 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfanylamino]acetate is sourced from PubChem (CID 170178975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).