1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid

C25H33F2N3O4S — CID 58000864

IUPAC1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESCCCSc1nc(N2CCC(C(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(OC(F)F)(C3)C2
InChIInChI=1S/C25H33F2N3O4S/c1-2-7-35-22-18(3-4-19(28-22)30-6-5-15(13-30)23(32)33)21(31)29-20-16-8-14-9-17(20)12-25(10-14,11-16)34-24(26)27/h3-4,14-17,20,24H,2,5-13H2,1H3,(H,29,31)(H,32,33)
InChIKeyQMLVBCWPDJFOPE-UHFFFAOYSA-N
MW509.62 g/mol
LogP4.41
Rot. Bonds9

About 1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid

1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid (PubChem CID 58000864) has the molecular formula C25H33F2N3O4S and a molecular weight of 509.62 g/mol. Its IUPAC name is 1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid
PubChem CID58000864
Molecular FormulaC25H33F2N3O4S
Molecular Weight509.62 g/mol
Exact Mass509.22
IUPAC Name1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESCCCSc1nc(N2CCC(C(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(OC(F)F)(C3)C2
InChIInChI=1S/C25H33F2N3O4S/c1-2-7-35-22-18(3-4-19(28-22)30-6-5-15(13-30)23(32)33)21(31)29-20-16-8-14-9-17(20)12-25(10-14,11-16)34-24(26)27/h3-4,14-17,20,24H,2,5-13H2,1H3,(H,29,31)(H,32,33)
InChIKeyQMLVBCWPDJFOPE-UHFFFAOYSA-N
XLogP4.41
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid (CID 58000864) is 1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid is CCCSc1nc(N2CCC(C(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(OC(F)F)(C3)C2.
What is the InChIKey of 1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QMLVBCWPDJFOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N3O4S/c1-2-7-35-22-18(3-4-19(28-22)30-6-5-15(13-30)23(32)33)21(31)29-20-16-8-14-9-17(20)12-25(10-14,11-16)34-24(26)27/h3-4,14-17,20,24H,2,5-13H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid?
1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid has a molecular weight of 509.62 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58000864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).