[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C23H18F2N4O — CID 1093949

IUPAC[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCc2ccccc2C1
InChIInChI=1S/C23H18F2N4O/c24-21(25)20-12-19(16-7-2-1-3-8-16)27-22-18(13-26-29(20)22)23(30)28-11-10-15-6-4-5-9-17(15)14-28/h1-9,12-13,21H,10-11,14H2
InChIKeyBQQDBGNNCTVICJ-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.53
Rot. Bonds3

About [7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 1093949) has the molecular formula C23H18F2N4O and a molecular weight of 404.42 g/mol. Its IUPAC name is [7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID1093949
Molecular FormulaC23H18F2N4O
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCc2ccccc2C1
InChIInChI=1S/C23H18F2N4O/c24-21(25)20-12-19(16-7-2-1-3-8-16)27-22-18(13-26-29(20)22)23(30)28-11-10-15-6-4-5-9-17(15)14-28/h1-9,12-13,21H,10-11,14H2
InChIKeyBQQDBGNNCTVICJ-UHFFFAOYSA-N
XLogP4.53
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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US10774086, Example 12
CID 134551927
5-[5-amino-7-(4-fluorophenyl)-2-[(5-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one
CID 156821390
5-[5-Amino-2-[(3-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
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CID 655220
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CID 975205
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Frequently Asked Questions

What is the IUPAC name of [7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 1093949) is [7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCc2ccccc2C1.
What is the InChIKey of [7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is BQQDBGNNCTVICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O/c24-21(25)20-12-19(16-7-2-1-3-8-16)27-22-18(13-26-29(20)22)23(30)28-11-10-15-6-4-5-9-17(15)14-28/h1-9,12-13,21H,10-11,14H2.
What are the key properties of [7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 404.42 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 1093949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).