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

C27H35F2N3O4S — CID 58000861

IUPAC(3R)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESO=C(NC1C2CC3CC1CC(OC(F)F)(C3)C2)c1ccc(N2CC[C@@H](C(=O)O)C2)nc1SC1CCCC1
InChIInChI=1S/C27H35F2N3O4S/c28-26(29)36-27-11-15-9-17(12-27)22(18(10-15)13-27)31-23(33)20-5-6-21(32-8-7-16(14-32)25(34)35)30-24(20)37-19-3-1-2-4-19/h5-6,15-19,22,26H,1-4,7-14H2,(H,31,33)(H,34,35)/t15?,16-,17?,18?,22?,27?/m1/s1
InChIKeyNBJUKUOKCPIRQN-DNMUPIQTSA-N
MW535.66 g/mol
LogP4.94
Rot. Bonds8

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

(3R)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid (PubChem CID 58000861) has the molecular formula C27H35F2N3O4S and a molecular weight of 535.66 g/mol. Its IUPAC name is (3R)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
PubChem CID58000861
Molecular FormulaC27H35F2N3O4S
Molecular Weight535.66 g/mol
Exact Mass535.23
IUPAC Name(3R)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESO=C(NC1C2CC3CC1CC(OC(F)F)(C3)C2)c1ccc(N2CC[C@@H](C(=O)O)C2)nc1SC1CCCC1
InChIInChI=1S/C27H35F2N3O4S/c28-26(29)36-27-11-15-9-17(12-27)22(18(10-15)13-27)31-23(33)20-5-6-21(32-8-7-16(14-32)25(34)35)30-24(20)37-19-3-1-2-4-19/h5-6,15-19,22,26H,1-4,7-14H2,(H,31,33)(H,34,35)/t15?,16-,17?,18?,22?,27?/m1/s1
InChIKeyNBJUKUOKCPIRQN-DNMUPIQTSA-N
XLogP4.94
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.66
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid (CID 58000861) is (3R)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid is O=C(NC1C2CC3CC1CC(OC(F)F)(C3)C2)c1ccc(N2CC[C@@H](C(=O)O)C2)nc1SC1CCCC1.
What is the InChIKey of (3R)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NBJUKUOKCPIRQN-DNMUPIQTSA-N. The full InChI is InChI=1S/C27H35F2N3O4S/c28-26(29)36-27-11-15-9-17(12-27)22(18(10-15)13-27)31-23(33)20-5-6-21(32-8-7-16(14-32)25(34)35)30-24(20)37-19-3-1-2-4-19/h5-6,15-19,22,26H,1-4,7-14H2,(H,31,33)(H,34,35)/t15?,16-,17?,18?,22?,27?/m1/s1.
What are the key properties of (3R)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid has a molecular weight of 535.66 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58000861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).