7-(2,2-difluoroethoxy)-5-fluoro-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline

C19H16F3N5O — CID 139461249

IUPAC7-(2,2-difluoroethoxy)-5-fluoro-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline
SMILESFc1cc(OCC(F)F)cc2c1CCN(c1cnc(-c3ncccn3)nc1)C2
InChIInChI=1S/C19H16F3N5O/c20-16-7-14(28-11-17(21)22)6-12-10-27(5-2-15(12)16)13-8-25-19(26-9-13)18-23-3-1-4-24-18/h1,3-4,6-9,17H,2,5,10-11H2
InChIKeyQNHRAKRXIULLNZ-UHFFFAOYSA-N
MW387.37 g/mol
LogP3.28
Rot. Bonds5

About 7-(2,2-difluoroethoxy)-5-fluoro-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline

7-(2,2-difluoroethoxy)-5-fluoro-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 139461249) has the molecular formula C19H16F3N5O and a molecular weight of 387.37 g/mol. Its IUPAC name is 7-(2,2-difluoroethoxy)-5-fluoro-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-(2,2-difluoroethoxy)-5-fluoro-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID139461249
Molecular FormulaC19H16F3N5O
Molecular Weight387.37 g/mol
Exact Mass387.13
IUPAC Name7-(2,2-difluoroethoxy)-5-fluoro-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline
SMILESFc1cc(OCC(F)F)cc2c1CCN(c1cnc(-c3ncccn3)nc1)C2
InChIInChI=1S/C19H16F3N5O/c20-16-7-14(28-11-17(21)22)6-12-10-27(5-2-15(12)16)13-8-25-19(26-9-13)18-23-3-1-4-24-18/h1,3-4,6-9,17H,2,5,10-11H2
InChIKeyQNHRAKRXIULLNZ-UHFFFAOYSA-N
XLogP3.28
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2,2-difluoroethoxy)-5-fluoro-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-(2,2-difluoroethoxy)-5-fluoro-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline (CID 139461249) is 7-(2,2-difluoroethoxy)-5-fluoro-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-(2,2-difluoroethoxy)-5-fluoro-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-(2,2-difluoroethoxy)-5-fluoro-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline is Fc1cc(OCC(F)F)cc2c1CCN(c1cnc(-c3ncccn3)nc1)C2.
What is the InChIKey of 7-(2,2-difluoroethoxy)-5-fluoro-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is QNHRAKRXIULLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O/c20-16-7-14(28-11-17(21)22)6-12-10-27(5-2-15(12)16)13-8-25-19(26-9-13)18-23-3-1-4-24-18/h1,3-4,6-9,17H,2,5,10-11H2.
What are the key properties of 7-(2,2-difluoroethoxy)-5-fluoro-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline?
7-(2,2-difluoroethoxy)-5-fluoro-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 387.37 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-difluoroethoxy)-5-fluoro-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 139461249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).