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

C23H18F2N4O2 — CID 1094062

IUPAC[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCc5ccccc54)c3n2)cc1
InChIInChI=1S/C23H18F2N4O2/c1-31-16-8-6-14(7-9-16)18-12-20(21(24)25)29-22(27-18)17(13-26-29)23(30)28-11-10-15-4-2-3-5-19(15)28/h2-9,12-13,21H,10-11H2,1H3
InChIKeyIGMVCGRRTSXZBI-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.55
Rot. Bonds4

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

[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone (PubChem CID 1094062) has the molecular formula C23H18F2N4O2 and a molecular weight of 420.42 g/mol. Its IUPAC name is [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
PubChem CID1094062
Molecular FormulaC23H18F2N4O2
Molecular Weight420.42 g/mol
Exact Mass420.14
IUPAC Name[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCc5ccccc54)c3n2)cc1
InChIInChI=1S/C23H18F2N4O2/c1-31-16-8-6-14(7-9-16)18-12-20(21(24)25)29-22(27-18)17(13-26-29)23(30)28-11-10-15-4-2-3-5-19(15)28/h2-9,12-13,21H,10-11H2,1H3
InChIKeyIGMVCGRRTSXZBI-UHFFFAOYSA-N
XLogP4.55
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.55
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]-(2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone (CID 1094062) is [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone is COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCc5ccccc54)c3n2)cc1.
What is the InChIKey of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone?
The InChIKey is IGMVCGRRTSXZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O2/c1-31-16-8-6-14(7-9-16)18-12-20(21(24)25)29-22(27-18)17(13-26-29)23(30)28-11-10-15-4-2-3-5-19(15)28/h2-9,12-13,21H,10-11H2,1H3.
What are the key properties of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone?
[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone has a molecular weight of 420.42 g/mol, XLogP of 4.55, 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]-(2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 1094062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).