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

C24H20F2N4O2 — CID 1094049

IUPAC[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3n2)cc1
InChIInChI=1S/C24H20F2N4O2/c1-32-18-8-6-16(7-9-18)20-12-21(22(25)26)30-23(28-20)19(13-27-30)24(31)29-11-10-15-4-2-3-5-17(15)14-29/h2-9,12-13,22H,10-11,14H2,1H3
InChIKeyPVWJQJPLARCIMV-UHFFFAOYSA-N
MW434.45 g/mol
LogP4.54
Rot. Bonds4

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

[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 1094049) has the molecular formula C24H20F2N4O2 and a molecular weight of 434.45 g/mol. Its IUPAC name is [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID1094049
Molecular FormulaC24H20F2N4O2
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3n2)cc1
InChIInChI=1S/C24H20F2N4O2/c1-32-18-8-6-16(7-9-18)20-12-21(22(25)26)30-23(28-20)19(13-27-30)24(31)29-11-10-15-4-2-3-5-17(15)14-29/h2-9,12-13,22H,10-11,14H2,1H3
InChIKeyPVWJQJPLARCIMV-UHFFFAOYSA-N
XLogP4.54
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 1094049) is [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3n2)cc1.
What is the InChIKey of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is PVWJQJPLARCIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O2/c1-32-18-8-6-16(7-9-18)20-12-21(22(25)26)30-23(28-20)19(13-27-30)24(31)29-11-10-15-4-2-3-5-17(15)14-29/h2-9,12-13,22H,10-11,14H2,1H3.
What are the key properties of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 434.45 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 1094049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).