3-[2-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid

C22H23F2NO3 — CID 121447429

IUPAC3-[2-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid
SMILESO=C(O)CCC1CC1c1c(F)cc(-c2cccnc2OCC2CCC2)cc1F
InChIInChI=1S/C22H23F2NO3/c23-18-10-15(11-19(24)21(18)17-9-14(17)6-7-20(26)27)16-5-2-8-25-22(16)28-12-13-3-1-4-13/h2,5,8,10-11,13-14,17H,1,3-4,6-7,9,12H2,(H,26,27)
InChIKeyYEQAEUVPDLYBRP-UHFFFAOYSA-N
MW387.43 g/mol
LogP5.17
Rot. Bonds8

About 3-[2-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid

3-[2-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid (PubChem CID 121447429) has the molecular formula C22H23F2NO3 and a molecular weight of 387.43 g/mol. Its IUPAC name is 3-[2-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid
PubChem CID121447429
Molecular FormulaC22H23F2NO3
Molecular Weight387.43 g/mol
Exact Mass387.16
IUPAC Name3-[2-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid
SMILESO=C(O)CCC1CC1c1c(F)cc(-c2cccnc2OCC2CCC2)cc1F
InChIInChI=1S/C22H23F2NO3/c23-18-10-15(11-19(24)21(18)17-9-14(17)6-7-20(26)27)16-5-2-8-25-22(16)28-12-13-3-1-4-13/h2,5,8,10-11,13-14,17H,1,3-4,6-7,9,12H2,(H,26,27)
InChIKeyYEQAEUVPDLYBRP-UHFFFAOYSA-N
XLogP5.17
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.43
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 57705806
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CID 57706227
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CID 57707110
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CID 59132740
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CID 68676271
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CID 118642372
CID 118642372

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid?
The IUPAC name of 3-[2-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid (CID 121447429) is 3-[2-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid.
What is the SMILES notation for 3-[2-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid?
The canonical SMILES for 3-[2-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid is O=C(O)CCC1CC1c1c(F)cc(-c2cccnc2OCC2CCC2)cc1F.
What is the InChIKey of 3-[2-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid?
The InChIKey is YEQAEUVPDLYBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO3/c23-18-10-15(11-19(24)21(18)17-9-14(17)6-7-20(26)27)16-5-2-8-25-22(16)28-12-13-3-1-4-13/h2,5,8,10-11,13-14,17H,1,3-4,6-7,9,12H2,(H,26,27).
What are the key properties of 3-[2-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid?
3-[2-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid has a molecular weight of 387.43 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]cyclopropyl]propanoic acid is sourced from PubChem (CID 121447429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).