3-(1-methyl-6-oxo-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

C21H21F3N6O2 — CID 144825303

IUPAC3-(1-methyl-6-oxo-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCn1cc(-c2n[nH]c3cc4c(cc23)CN(C2CCN(CC(F)(F)F)C2)C(=O)N4)ccc1=O
InChIInChI=1S/C21H21F3N6O2/c1-28-8-12(2-3-18(28)31)19-15-6-13-9-30(14-4-5-29(10-14)11-21(22,23)24)20(32)25-16(13)7-17(15)26-27-19/h2-3,6-8,14H,4-5,9-11H2,1H3,(H,25,32)(H,26,27)
InChIKeyJBCFUFPFMJYIBX-UHFFFAOYSA-N
MW446.43 g/mol
LogP2.91
Rot. Bonds3

About 3-(1-methyl-6-oxo-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

3-(1-methyl-6-oxo-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 144825303) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 3-(1-methyl-6-oxo-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name3-(1-methyl-6-oxo-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID144825303
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name3-(1-methyl-6-oxo-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCn1cc(-c2n[nH]c3cc4c(cc23)CN(C2CCN(CC(F)(F)F)C2)C(=O)N4)ccc1=O
InChIInChI=1S/C21H21F3N6O2/c1-28-8-12(2-3-18(28)31)19-15-6-13-9-30(14-4-5-29(10-14)11-21(22,23)24)20(32)25-16(13)7-17(15)26-27-19/h2-3,6-8,14H,4-5,9-11H2,1H3,(H,25,32)(H,26,27)
InChIKeyJBCFUFPFMJYIBX-UHFFFAOYSA-N
XLogP2.91
TPSA86.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-6-oxo-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 3-(1-methyl-6-oxo-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 144825303) is 3-(1-methyl-6-oxo-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.
What is the SMILES notation for 3-(1-methyl-6-oxo-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 3-(1-methyl-6-oxo-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is Cn1cc(-c2n[nH]c3cc4c(cc23)CN(C2CCN(CC(F)(F)F)C2)C(=O)N4)ccc1=O.
What is the InChIKey of 3-(1-methyl-6-oxo-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is JBCFUFPFMJYIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-28-8-12(2-3-18(28)31)19-15-6-13-9-30(14-4-5-29(10-14)11-21(22,23)24)20(32)25-16(13)7-17(15)26-27-19/h2-3,6-8,14H,4-5,9-11H2,1H3,(H,25,32)(H,26,27).
What are the key properties of 3-(1-methyl-6-oxo-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
3-(1-methyl-6-oxo-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 446.43 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-6-oxo-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 144825303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).