2-[(3R)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid

C26H35F2N3O4S — CID 58000870

IUPAC2-[(3R)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid
SMILESCCCSc1nc(N2CC[C@H](CC(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(OC(F)F)(C3)C2
InChIInChI=1S/C26H35F2N3O4S/c1-2-7-36-24-19(3-4-20(29-24)31-6-5-15(14-31)10-21(32)33)23(34)30-22-17-8-16-9-18(22)13-26(11-16,12-17)35-25(27)28/h3-4,15-18,22,25H,2,5-14H2,1H3,(H,30,34)(H,32,33)/t15-,16?,17?,18?,22?,26?/m1/s1
InChIKeyLZERFVDPBVGXMP-KTGQPNKDSA-N
MW523.65 g/mol
LogP4.80
Rot. Bonds10

About 2-[(3R)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid

2-[(3R)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid (PubChem CID 58000870) has the molecular formula C26H35F2N3O4S and a molecular weight of 523.65 g/mol. Its IUPAC name is 2-[(3R)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid
PubChem CID58000870
Molecular FormulaC26H35F2N3O4S
Molecular Weight523.65 g/mol
Exact Mass523.23
IUPAC Name2-[(3R)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid
SMILESCCCSc1nc(N2CC[C@H](CC(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(OC(F)F)(C3)C2
InChIInChI=1S/C26H35F2N3O4S/c1-2-7-36-24-19(3-4-20(29-24)31-6-5-15(14-31)10-21(32)33)23(34)30-22-17-8-16-9-18(22)13-26(11-16,12-17)35-25(27)28/h3-4,15-18,22,25H,2,5-14H2,1H3,(H,30,34)(H,32,33)/t15-,16?,17?,18?,22?,26?/m1/s1
InChIKeyLZERFVDPBVGXMP-KTGQPNKDSA-N
XLogP4.80
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid (CID 58000870) is 2-[(3R)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid is CCCSc1nc(N2CC[C@H](CC(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(OC(F)F)(C3)C2.
What is the InChIKey of 2-[(3R)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is LZERFVDPBVGXMP-KTGQPNKDSA-N. The full InChI is InChI=1S/C26H35F2N3O4S/c1-2-7-36-24-19(3-4-20(29-24)31-6-5-15(14-31)10-21(32)33)23(34)30-22-17-8-16-9-18(22)13-26(11-16,12-17)35-25(27)28/h3-4,15-18,22,25H,2,5-14H2,1H3,(H,30,34)(H,32,33)/t15-,16?,17?,18?,22?,26?/m1/s1.
What are the key properties of 2-[(3R)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
2-[(3R)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 523.65 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 58000870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).