2-[1-[2,6-difluoro-4-[6-(3-methoxypropoxy)-2-pyridinyl]phenyl]pyrrolidin-3-yl]acetic acid

C21H24F2N2O4 — CID 121447575

IUPAC2-[1-[2,6-difluoro-4-[6-(3-methoxypropoxy)-2-pyridinyl]phenyl]pyrrolidin-3-yl]acetic acid
SMILESCOCCCOc1cccc(-c2cc(F)c(N3CCC(CC(=O)O)C3)c(F)c2)n1
InChIInChI=1S/C21H24F2N2O4/c1-28-8-3-9-29-19-5-2-4-18(24-19)15-11-16(22)21(17(23)12-15)25-7-6-14(13-25)10-20(26)27/h2,4-5,11-12,14H,3,6-10,13H2,1H3,(H,26,27)
InChIKeyHTEGCIWXRCBTQN-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.74
Rot. Bonds9

About 2-[1-[2,6-difluoro-4-[6-(3-methoxypropoxy)-2-pyridinyl]phenyl]pyrrolidin-3-yl]acetic acid

2-[1-[2,6-difluoro-4-[6-(3-methoxypropoxy)-2-pyridinyl]phenyl]pyrrolidin-3-yl]acetic acid (PubChem CID 121447575) has the molecular formula C21H24F2N2O4 and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-[1-[2,6-difluoro-4-[6-(3-methoxypropoxy)-2-pyridinyl]phenyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2,6-difluoro-4-[6-(3-methoxypropoxy)-2-pyridinyl]phenyl]pyrrolidin-3-yl]acetic acid
PubChem CID121447575
Molecular FormulaC21H24F2N2O4
Molecular Weight406.43 g/mol
Exact Mass406.17
IUPAC Name2-[1-[2,6-difluoro-4-[6-(3-methoxypropoxy)-2-pyridinyl]phenyl]pyrrolidin-3-yl]acetic acid
SMILESCOCCCOc1cccc(-c2cc(F)c(N3CCC(CC(=O)O)C3)c(F)c2)n1
InChIInChI=1S/C21H24F2N2O4/c1-28-8-3-9-29-19-5-2-4-18(24-19)15-11-16(22)21(17(23)12-15)25-7-6-14(13-25)10-20(26)27/h2,4-5,11-12,14H,3,6-10,13H2,1H3,(H,26,27)
InChIKeyHTEGCIWXRCBTQN-UHFFFAOYSA-N
XLogP3.74
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,6-difluoro-4-[6-(3-methoxypropoxy)-2-pyridinyl]phenyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2,6-difluoro-4-[6-(3-methoxypropoxy)-2-pyridinyl]phenyl]pyrrolidin-3-yl]acetic acid (CID 121447575) is 2-[1-[2,6-difluoro-4-[6-(3-methoxypropoxy)-2-pyridinyl]phenyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2,6-difluoro-4-[6-(3-methoxypropoxy)-2-pyridinyl]phenyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2,6-difluoro-4-[6-(3-methoxypropoxy)-2-pyridinyl]phenyl]pyrrolidin-3-yl]acetic acid is COCCCOc1cccc(-c2cc(F)c(N3CCC(CC(=O)O)C3)c(F)c2)n1.
What is the InChIKey of 2-[1-[2,6-difluoro-4-[6-(3-methoxypropoxy)-2-pyridinyl]phenyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is HTEGCIWXRCBTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O4/c1-28-8-3-9-29-19-5-2-4-18(24-19)15-11-16(22)21(17(23)12-15)25-7-6-14(13-25)10-20(26)27/h2,4-5,11-12,14H,3,6-10,13H2,1H3,(H,26,27).
What are the key properties of 2-[1-[2,6-difluoro-4-[6-(3-methoxypropoxy)-2-pyridinyl]phenyl]pyrrolidin-3-yl]acetic acid?
2-[1-[2,6-difluoro-4-[6-(3-methoxypropoxy)-2-pyridinyl]phenyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 406.43 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,6-difluoro-4-[6-(3-methoxypropoxy)-2-pyridinyl]phenyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 121447575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).