1-[3-(difluoromethyl)pyrazin-2-yl]-5-methylpiperidine-3-carboxylic acid

C12H15F2N3O2 — CID 122106445

IUPAC1-[3-(difluoromethyl)pyrazin-2-yl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(c2nccnc2C(F)F)C1
InChIInChI=1S/C12H15F2N3O2/c1-7-4-8(12(18)19)6-17(5-7)11-9(10(13)14)15-2-3-16-11/h2-3,7-8,10H,4-6H2,1H3,(H,18,19)
InChIKeyUGMNQVKEMQAMTB-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.96
Rot. Bonds3

About 1-[3-(difluoromethyl)pyrazin-2-yl]-5-methylpiperidine-3-carboxylic acid

1-[3-(difluoromethyl)pyrazin-2-yl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122106445) has the molecular formula C12H15F2N3O2 and a molecular weight of 271.27 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)pyrazin-2-yl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(difluoromethyl)pyrazin-2-yl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122106445
Molecular FormulaC12H15F2N3O2
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name1-[3-(difluoromethyl)pyrazin-2-yl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(c2nccnc2C(F)F)C1
InChIInChI=1S/C12H15F2N3O2/c1-7-4-8(12(18)19)6-17(5-7)11-9(10(13)14)15-2-3-16-11/h2-3,7-8,10H,4-6H2,1H3,(H,18,19)
InChIKeyUGMNQVKEMQAMTB-UHFFFAOYSA-N
XLogP1.96
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)pyrazin-2-yl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(difluoromethyl)pyrazin-2-yl]-5-methylpiperidine-3-carboxylic acid (CID 122106445) is 1-[3-(difluoromethyl)pyrazin-2-yl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(difluoromethyl)pyrazin-2-yl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(difluoromethyl)pyrazin-2-yl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(c2nccnc2C(F)F)C1.
What is the InChIKey of 1-[3-(difluoromethyl)pyrazin-2-yl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is UGMNQVKEMQAMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O2/c1-7-4-8(12(18)19)6-17(5-7)11-9(10(13)14)15-2-3-16-11/h2-3,7-8,10H,4-6H2,1H3,(H,18,19).
What are the key properties of 1-[3-(difluoromethyl)pyrazin-2-yl]-5-methylpiperidine-3-carboxylic acid?
1-[3-(difluoromethyl)pyrazin-2-yl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 271.27 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)pyrazin-2-yl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122106445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).