1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

C24H24F2N4O3 — CID 2944936

IUPAC1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCC(=O)C5CCCCC54)c3n2)cc1
InChIInChI=1S/C24H24F2N4O3/c1-33-15-8-6-14(7-9-15)18-12-20(22(25)26)30-23(28-18)17(13-27-30)24(32)29-11-10-21(31)16-4-2-3-5-19(16)29/h6-9,12-13,16,19,22H,2-5,10-11H2,1H3
InChIKeyLCJABDVBZQBDIL-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.32
Rot. Bonds4

About 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (PubChem CID 2944936) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.

Molecular Properties

Compound Name1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
PubChem CID2944936
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCC(=O)C5CCCCC54)c3n2)cc1
InChIInChI=1S/C24H24F2N4O3/c1-33-15-8-6-14(7-9-15)18-12-20(22(25)26)30-23(28-18)17(13-27-30)24(32)29-11-10-21(31)16-4-2-3-5-19(16)29/h6-9,12-13,16,19,22H,2-5,10-11H2,1H3
InChIKeyLCJABDVBZQBDIL-UHFFFAOYSA-N
XLogP4.32
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The IUPAC name of 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (CID 2944936) is 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.
What is the SMILES notation for 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The canonical SMILES for 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCC(=O)C5CCCCC54)c3n2)cc1.
What is the InChIKey of 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The InChIKey is LCJABDVBZQBDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-33-15-8-6-14(7-9-15)18-12-20(22(25)26)30-23(28-18)17(13-27-30)24(32)29-11-10-21(31)16-4-2-3-5-19(16)29/h6-9,12-13,16,19,22H,2-5,10-11H2,1H3.
What are the key properties of 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one has a molecular weight of 454.48 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is sourced from PubChem (CID 2944936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).