3-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole

C26H20F2N6O — CID 90445977

IUPAC3-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
SMILESFc1ccccc1Cn1nc(-c2ncc(F)c(N3CCc4ccccc4C3)n2)cc1-c1ccon1
InChIInChI=1S/C26H20F2N6O/c27-20-8-4-3-7-19(20)16-34-24(22-10-12-35-32-22)13-23(31-34)25-29-14-21(28)26(30-25)33-11-9-17-5-1-2-6-18(17)15-33/h1-8,10,12-14H,9,11,15-16H2
InChIKeyKTWNLJKQMHVGDA-UHFFFAOYSA-N
MW470.48 g/mol
LogP4.88
Rot. Bonds5

About 3-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole

3-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole (PubChem CID 90445977) has the molecular formula C26H20F2N6O and a molecular weight of 470.48 g/mol. Its IUPAC name is 3-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
PubChem CID90445977
Molecular FormulaC26H20F2N6O
Molecular Weight470.48 g/mol
Exact Mass470.17
IUPAC Name3-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
SMILESFc1ccccc1Cn1nc(-c2ncc(F)c(N3CCc4ccccc4C3)n2)cc1-c1ccon1
InChIInChI=1S/C26H20F2N6O/c27-20-8-4-3-7-19(20)16-34-24(22-10-12-35-32-22)13-23(31-34)25-29-14-21(28)26(30-25)33-11-9-17-5-1-2-6-18(17)15-33/h1-8,10,12-14H,9,11,15-16H2
InChIKeyKTWNLJKQMHVGDA-UHFFFAOYSA-N
XLogP4.88
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
The IUPAC name of 3-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole (CID 90445977) is 3-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole.
What is the SMILES notation for 3-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
The canonical SMILES for 3-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole is Fc1ccccc1Cn1nc(-c2ncc(F)c(N3CCc4ccccc4C3)n2)cc1-c1ccon1.
What is the InChIKey of 3-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
The InChIKey is KTWNLJKQMHVGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N6O/c27-20-8-4-3-7-19(20)16-34-24(22-10-12-35-32-22)13-23(31-34)25-29-14-21(28)26(30-25)33-11-9-17-5-1-2-6-18(17)15-33/h1-8,10,12-14H,9,11,15-16H2.
What are the key properties of 3-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
3-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole has a molecular weight of 470.48 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole is sourced from PubChem (CID 90445977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).