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

C29H39F2N3O4S — CID 67230628

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

methyl 2-[(3S)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate (PubChem CID 67230628) has the molecular formula C29H39F2N3O4S and a molecular weight of 563.71 g/mol. Its IUPAC name is methyl 2-[(3S)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate
• PubChem CID: 67230628
• Molecular Formula: C29H39F2N3O4S
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.26
• IUPAC Name: methyl 2-[(3S)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate
• SMILES: COC(=O)C[C@@]1(c2ccc(C(=O)NC3C4CC5CC3CC(OC(F)F)(C5)C4)c(SC3CCCC3)n2)CCNC1
• InChI: InChI=1S/C29H39F2N3O4S/c1-37-23(35)15-28(8-9-32-16-28)22-7-6-21(26(33-22)39-20-4-2-3-5-20)25(36)34-24-18-10-17-11-19(24)14-29(12-17,13-18)38-27(30)31/h6-7,17-20,24,27,32H,2-5,8-16H2,1H3,(H,34,36)/t17?,18?,19?,24?,28-,29?/m0/s1
• InChIKey: FDRLLWXVGZTDSA-DUFXHQPSSA-N
• XLogP: 4.83
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(3S)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate (CID 67230628) is methyl 2-[(3S)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate.

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

The canonical SMILES for methyl 2-[(3S)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate is COC(=O)C[C@@]1(c2ccc(C(=O)NC3C4CC5CC3CC(OC(F)F)(C5)C4)c(SC3CCCC3)n2)CCNC1.

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

The InChIKey is FDRLLWXVGZTDSA-DUFXHQPSSA-N. The full InChI is InChI=1S/C29H39F2N3O4S/c1-37-23(35)15-28(8-9-32-16-28)22-7-6-21(26(33-22)39-20-4-2-3-5-20)25(36)34-24-18-10-17-11-19(24)14-29(12-17,13-18)38-27(30)31/h6-7,17-20,24,27,32H,2-5,8-16H2,1H3,(H,34,36)/t17?,18?,19?,24?,28-,29?/m0/s1.

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

methyl 2-[(3S)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate has a molecular weight of 563.71 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 67230628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).