methyl 2-[1-[6-cyclohexylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate

C30H41F2N3O4S — CID 67231991

About methyl 2-[1-[6-cyclohexylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate

methyl 2-[1-[6-cyclohexylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate (PubChem CID 67231991) has the molecular formula C30H41F2N3O4S and a molecular weight of 577.74 g/mol. Its IUPAC name is methyl 2-[1-[6-cyclohexylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-[6-cyclohexylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate
• PubChem CID: 67231991
• Molecular Formula: C30H41F2N3O4S
• Molecular Weight: 577.74 g/mol
• Exact Mass: 577.28
• IUPAC Name: methyl 2-[1-[6-cyclohexylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate
• SMILES: COC(=O)CC1CCN(c2ccc(C(=O)NC3C4CC5CC3CC(OC(F)F)(C5)C4)c(SC3CCCCC3)n2)C1
• InChI: InChI=1S/C30H41F2N3O4S/c1-38-25(36)13-18-9-10-35(17-18)24-8-7-23(28(33-24)40-22-5-3-2-4-6-22)27(37)34-26-20-11-19-12-21(26)16-30(14-19,15-20)39-29(31)32/h7-8,18-22,26,29H,2-6,9-17H2,1H3,(H,34,37)
• InChIKey: YNRQDCBHXFFKOL-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.74
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[6-cyclohexylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate?

The IUPAC name of methyl 2-[1-[6-cyclohexylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate (CID 67231991) is methyl 2-[1-[6-cyclohexylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate.

What is the SMILES notation for methyl 2-[1-[6-cyclohexylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate?

The canonical SMILES for methyl 2-[1-[6-cyclohexylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate is COC(=O)CC1CCN(c2ccc(C(=O)NC3C4CC5CC3CC(OC(F)F)(C5)C4)c(SC3CCCCC3)n2)C1.

What is the InChIKey of methyl 2-[1-[6-cyclohexylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate?

The InChIKey is YNRQDCBHXFFKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F2N3O4S/c1-38-25(36)13-18-9-10-35(17-18)24-8-7-23(28(33-24)40-22-5-3-2-4-6-22)27(37)34-26-20-11-19-12-21(26)16-30(14-19,15-20)39-29(31)32/h7-8,18-22,26,29H,2-6,9-17H2,1H3,(H,34,37).

What are the key properties of methyl 2-[1-[6-cyclohexylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate?

methyl 2-[1-[6-cyclohexylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate has a molecular weight of 577.74 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[6-cyclohexylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 67231991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).