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

C27H37F2N3O4S — CID 59830621

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

methyl 2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetate (PubChem CID 59830621) has the molecular formula C27H37F2N3O4S and a molecular weight of 537.67 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetate
• PubChem CID: 59830621
• Molecular Formula: C27H37F2N3O4S
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.25
• IUPAC Name: methyl 2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetate
• SMILES: CCCSc1nc(N2CC[C@@H](CC(=O)OC)C2)ccc1C(=O)NC1C2CC3CC1CC(OC(F)F)(C3)C2
• InChI: InChI=1S/C27H37F2N3O4S/c1-3-8-37-25-20(4-5-21(30-25)32-7-6-16(15-32)11-22(33)35-2)24(34)31-23-18-9-17-10-19(23)14-27(12-17,13-18)36-26(28)29/h4-5,16-19,23,26H,3,6-15H2,1-2H3,(H,31,34)/t16-,17?,18?,19?,23?,27?/m0/s1
• InChIKey: KSRCKOKOQJLGLQ-QATQZOJCSA-N
• XLogP: 4.89
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetate (CID 59830621) is methyl 2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetate.

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

The canonical SMILES for methyl 2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetate is CCCSc1nc(N2CC[C@@H](CC(=O)OC)C2)ccc1C(=O)NC1C2CC3CC1CC(OC(F)F)(C3)C2.

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

The InChIKey is KSRCKOKOQJLGLQ-QATQZOJCSA-N. The full InChI is InChI=1S/C27H37F2N3O4S/c1-3-8-37-25-20(4-5-21(30-25)32-7-6-16(15-32)11-22(33)35-2)24(34)31-23-18-9-17-10-19(23)14-27(12-17,13-18)36-26(28)29/h4-5,16-19,23,26H,3,6-15H2,1-2H3,(H,31,34)/t16-,17?,18?,19?,23?,27?/m0/s1.

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

methyl 2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetate has a molecular weight of 537.67 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 59830621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).