3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole

C21H18F2N4O — CID 161136577

IUPAC3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole
SMILESFC1(F)CCN(c2cc(C3=NCc4ccc(-c5ccoc5)cc43)ncn2)CC1
InChIInChI=1S/C21H18F2N4O/c22-21(23)4-6-27(7-5-21)19-10-18(25-13-26-19)20-17-9-14(16-3-8-28-12-16)1-2-15(17)11-24-20/h1-3,8-10,12-13H,4-7,11H2
InChIKeyVFYCMSWNJIMOKB-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.32
Rot. Bonds3

About 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole

3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole (PubChem CID 161136577) has the molecular formula C21H18F2N4O and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole.

Molecular Properties

Compound Name3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole
PubChem CID161136577
Molecular FormulaC21H18F2N4O
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole
SMILESFC1(F)CCN(c2cc(C3=NCc4ccc(-c5ccoc5)cc43)ncn2)CC1
InChIInChI=1S/C21H18F2N4O/c22-21(23)4-6-27(7-5-21)19-10-18(25-13-26-19)20-17-9-14(16-3-8-28-12-16)1-2-15(17)11-24-20/h1-3,8-10,12-13H,4-7,11H2
InChIKeyVFYCMSWNJIMOKB-UHFFFAOYSA-N
XLogP4.32
TPSA54.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-(6-pyrimidin-5-yl-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine
CID 159647573
5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole
CID 147980565
3-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole
CID 158756160
5-cyclopropyloxy-3-[2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-1H-isoindole
CID 147891410
(2R,6S)-2,6-dimethyl-4-[6-[6-(1H-pyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
CID 158740441
2,2-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
CID 159183455
2-methyl-8-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
CID 152958855
[1-[[3-(6-morpholin-4-ylpyrimidin-4-yl)-1H-isoindol-5-yl]oxy]cyclopropyl]methanol
CID 158752701
2-[2-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol
CID 158806572
3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole
CID 157245093
4-[6-[6-[1-(methoxymethyl)cyclopropyl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
CID 161078113
1-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine
CID 147379339

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole?
The IUPAC name of 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole (CID 161136577) is 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole.
What is the SMILES notation for 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole?
The canonical SMILES for 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole is FC1(F)CCN(c2cc(C3=NCc4ccc(-c5ccoc5)cc43)ncn2)CC1.
What is the InChIKey of 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole?
The InChIKey is VFYCMSWNJIMOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O/c22-21(23)4-6-27(7-5-21)19-10-18(25-13-26-19)20-17-9-14(16-3-8-28-12-16)1-2-15(17)11-24-20/h1-3,8-10,12-13H,4-7,11H2.
What are the key properties of 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole?
3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole has a molecular weight of 380.40 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole is sourced from PubChem (CID 161136577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).