2-[(3R)-1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid

C21H22F2N2O3 — CID 121447189

IUPAC2-[(3R)-1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCN(c2c(F)cc(-c3cccc(OCC4CC4)n3)cc2F)C1
InChIInChI=1S/C21H22F2N2O3/c22-16-9-15(18-2-1-3-19(24-18)28-12-13-4-5-13)10-17(23)21(16)25-7-6-14(11-25)8-20(26)27/h1-3,9-10,13-14H,4-8,11-12H2,(H,26,27)/t14-/m1/s1
InChIKeyZCUBUOIJCUYGGD-CQSZACIVSA-N
MW388.41 g/mol
LogP4.12
Rot. Bonds7

About 2-[(3R)-1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid

2-[(3R)-1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid (PubChem CID 121447189) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is 2-[(3R)-1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid
PubChem CID121447189
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name2-[(3R)-1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCN(c2c(F)cc(-c3cccc(OCC4CC4)n3)cc2F)C1
InChIInChI=1S/C21H22F2N2O3/c22-16-9-15(18-2-1-3-19(24-18)28-12-13-4-5-13)10-17(23)21(16)25-7-6-14(11-25)8-20(26)27/h1-3,9-10,13-14H,4-8,11-12H2,(H,26,27)/t14-/m1/s1
InChIKeyZCUBUOIJCUYGGD-CQSZACIVSA-N
XLogP4.12
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid (CID 121447189) is 2-[(3R)-1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid is O=C(O)C[C@H]1CCN(c2c(F)cc(-c3cccc(OCC4CC4)n3)cc2F)C1.
What is the InChIKey of 2-[(3R)-1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is ZCUBUOIJCUYGGD-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c22-16-9-15(18-2-1-3-19(24-18)28-12-13-4-5-13)10-17(23)21(16)25-7-6-14(11-25)8-20(26)27/h1-3,9-10,13-14H,4-8,11-12H2,(H,26,27)/t14-/m1/s1.
What are the key properties of 2-[(3R)-1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid?
2-[(3R)-1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 388.41 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 121447189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).