2-[1-[4-[6-(cyclopropylmethoxy)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid

C21H23F2N3O3 — CID 121447015

IUPAC2-[1-[4-[6-(cyclopropylmethoxy)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cncc(OCC4CC4)n3)cc2F)CC1
InChIInChI=1S/C21H23F2N3O3/c22-16-8-15(18-10-24-11-19(25-18)29-12-14-1-2-14)9-17(23)21(16)26-5-3-13(4-6-26)7-20(27)28/h8-11,13-14H,1-7,12H2,(H,27,28)
InChIKeyMGTRVEQQFPKKFP-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.90
Rot. Bonds7

About 2-[1-[4-[6-(cyclopropylmethoxy)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid

2-[1-[4-[6-(cyclopropylmethoxy)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid (PubChem CID 121447015) has the molecular formula C21H23F2N3O3 and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-[1-[4-[6-(cyclopropylmethoxy)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[6-(cyclopropylmethoxy)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid
PubChem CID121447015
Molecular FormulaC21H23F2N3O3
Molecular Weight403.43 g/mol
Exact Mass403.17
IUPAC Name2-[1-[4-[6-(cyclopropylmethoxy)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cncc(OCC4CC4)n3)cc2F)CC1
InChIInChI=1S/C21H23F2N3O3/c22-16-8-15(18-10-24-11-19(25-18)29-12-14-1-2-14)9-17(23)21(16)26-5-3-13(4-6-26)7-20(27)28/h8-11,13-14H,1-7,12H2,(H,27,28)
InChIKeyMGTRVEQQFPKKFP-UHFFFAOYSA-N
XLogP3.90
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[4-[6-(cyclopropylmethoxy)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[6-(cyclopropylmethoxy)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[6-(cyclopropylmethoxy)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid (CID 121447015) is 2-[1-[4-[6-(cyclopropylmethoxy)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[6-(cyclopropylmethoxy)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[6-(cyclopropylmethoxy)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2c(F)cc(-c3cncc(OCC4CC4)n3)cc2F)CC1.
What is the InChIKey of 2-[1-[4-[6-(cyclopropylmethoxy)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The InChIKey is MGTRVEQQFPKKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O3/c22-16-8-15(18-10-24-11-19(25-18)29-12-14-1-2-14)9-17(23)21(16)26-5-3-13(4-6-26)7-20(27)28/h8-11,13-14H,1-7,12H2,(H,27,28).
What are the key properties of 2-[1-[4-[6-(cyclopropylmethoxy)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
2-[1-[4-[6-(cyclopropylmethoxy)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid has a molecular weight of 403.43 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[6-(cyclopropylmethoxy)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 121447015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).