2-[1-[2,6-difluoro-4-[5-fluoro-4-(2-methylpropoxy)pyrimidin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid

C20H22F3N3O3 — CID 121447231

IUPAC2-[1-[2,6-difluoro-4-[5-fluoro-4-(2-methylpropoxy)pyrimidin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid
SMILESCC(C)COc1nc(-c2cc(F)c(N3CCC(CC(=O)O)C3)c(F)c2)ncc1F
InChIInChI=1S/C20H22F3N3O3/c1-11(2)10-29-20-16(23)8-24-19(25-20)13-6-14(21)18(15(22)7-13)26-4-3-12(9-26)5-17(27)28/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,27,28)
InChIKeyRLYYYXXCLJWEOZ-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.90
Rot. Bonds7

About 2-[1-[2,6-difluoro-4-[5-fluoro-4-(2-methylpropoxy)pyrimidin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid

2-[1-[2,6-difluoro-4-[5-fluoro-4-(2-methylpropoxy)pyrimidin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid (PubChem CID 121447231) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is 2-[1-[2,6-difluoro-4-[5-fluoro-4-(2-methylpropoxy)pyrimidin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2,6-difluoro-4-[5-fluoro-4-(2-methylpropoxy)pyrimidin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid
PubChem CID121447231
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Name2-[1-[2,6-difluoro-4-[5-fluoro-4-(2-methylpropoxy)pyrimidin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid
SMILESCC(C)COc1nc(-c2cc(F)c(N3CCC(CC(=O)O)C3)c(F)c2)ncc1F
InChIInChI=1S/C20H22F3N3O3/c1-11(2)10-29-20-16(23)8-24-19(25-20)13-6-14(21)18(15(22)7-13)26-4-3-12(9-26)5-17(27)28/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,27,28)
InChIKeyRLYYYXXCLJWEOZ-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 ≤ 500409.41
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[2,6-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]phenyl]piperidin-4-yl]acetic acid
CID 121447328
2-[1-[2,6-difluoro-4-[6-(2-methylpropylamino)pyrazin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid
CID 121447147
2-[1-[4-[6-(diethylamino)pyrazin-2-yl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid
CID 121447414
1-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]pyrrolidin-3-yl]propan-2-one
CID 148863100
2-[1-[2,6-difluoro-4-(6-methoxypyrazin-2-yl)phenyl]piperidin-4-yl]acetic acid
CID 121447400
2-[1-[4-(6-cyclopentylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447514
2-[1-[4-(6-cyclobutyl-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447437
2-[1-[2,6-difluoro-4-[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid
CID 121447123
4-[3-(aminomethyl)pyrrolidin-1-yl]-3,5-difluorobenzoic acid
CID 63184853
2-[1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]ethyl acetate
CID 172681881
2-[1-[2,6-difluoro-4-[6-(1,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid
CID 175399779
2-[1-[4-[6-(cyclopentylmethyl)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 159744896

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,6-difluoro-4-[5-fluoro-4-(2-methylpropoxy)pyrimidin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2,6-difluoro-4-[5-fluoro-4-(2-methylpropoxy)pyrimidin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid (CID 121447231) is 2-[1-[2,6-difluoro-4-[5-fluoro-4-(2-methylpropoxy)pyrimidin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2,6-difluoro-4-[5-fluoro-4-(2-methylpropoxy)pyrimidin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2,6-difluoro-4-[5-fluoro-4-(2-methylpropoxy)pyrimidin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid is CC(C)COc1nc(-c2cc(F)c(N3CCC(CC(=O)O)C3)c(F)c2)ncc1F.
What is the InChIKey of 2-[1-[2,6-difluoro-4-[5-fluoro-4-(2-methylpropoxy)pyrimidin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is RLYYYXXCLJWEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-11(2)10-29-20-16(23)8-24-19(25-20)13-6-14(21)18(15(22)7-13)26-4-3-12(9-26)5-17(27)28/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,27,28).
What are the key properties of 2-[1-[2,6-difluoro-4-[5-fluoro-4-(2-methylpropoxy)pyrimidin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid?
2-[1-[2,6-difluoro-4-[5-fluoro-4-(2-methylpropoxy)pyrimidin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 409.41 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-[2,6-difluoro-4-[5-fluoro-4-(2-methylpropoxy)pyrimidin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 121447231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).