[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone

C23H18F2N4O — CID 1094001

IUPAC[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
SMILESCc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCc5ccccc54)c3n2)cc1
InChIInChI=1S/C23H18F2N4O/c1-14-6-8-15(9-7-14)18-12-20(21(24)25)29-22(27-18)17(13-26-29)23(30)28-11-10-16-4-2-3-5-19(16)28/h2-9,12-13,21H,10-11H2,1H3
InChIKeyXXZFOSUHQKMANL-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.85
Rot. Bonds3

About [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone

[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone (PubChem CID 1094001) has the molecular formula C23H18F2N4O and a molecular weight of 404.42 g/mol. Its IUPAC name is [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
PubChem CID1094001
Molecular FormulaC23H18F2N4O
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
SMILESCc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCc5ccccc54)c3n2)cc1
InChIInChI=1S/C23H18F2N4O/c1-14-6-8-15(9-7-14)18-12-20(21(24)25)29-22(27-18)17(13-26-29)23(30)28-11-10-16-4-2-3-5-19(16)28/h2-9,12-13,21H,10-11H2,1H3
InChIKeyXXZFOSUHQKMANL-UHFFFAOYSA-N
XLogP4.85
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 ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone (CID 1094001) is [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone is Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCc5ccccc54)c3n2)cc1.
What is the InChIKey of [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone?
The InChIKey is XXZFOSUHQKMANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O/c1-14-6-8-15(9-7-14)18-12-20(21(24)25)29-22(27-18)17(13-26-29)23(30)28-11-10-16-4-2-3-5-19(16)28/h2-9,12-13,21H,10-11H2,1H3.
What are the key properties of [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone?
[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone has a molecular weight of 404.42 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 1094001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).