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

C22H23F3N6O — CID 137170196

IUPAC3-(2-methyl-4-pyridinyl)-6-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN(C2CN(CC(F)(F)F)CC2C)C(=O)N4)ccn1
InChIInChI=1S/C22H23F3N6O/c1-12-8-30(11-22(23,24)25)10-19(12)31-9-15-6-16-18(7-17(15)27-21(31)32)28-29-20(16)14-3-4-26-13(2)5-14/h3-7,12,19H,8-11H2,1-2H3,(H,27,32)(H,28,29)
InChIKeyLBPKHRJNHPBJEW-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.16
Rot. Bonds3

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

3-(2-methyl-4-pyridinyl)-6-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 137170196) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 3-(2-methyl-4-pyridinyl)-6-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name3-(2-methyl-4-pyridinyl)-6-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID137170196
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name3-(2-methyl-4-pyridinyl)-6-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN(C2CN(CC(F)(F)F)CC2C)C(=O)N4)ccn1
InChIInChI=1S/C22H23F3N6O/c1-12-8-30(11-22(23,24)25)10-19(12)31-9-15-6-16-18(7-17(15)27-21(31)32)28-29-20(16)14-3-4-26-13(2)5-14/h3-7,12,19H,8-11H2,1-2H3,(H,27,32)(H,28,29)
InChIKeyLBPKHRJNHPBJEW-UHFFFAOYSA-N
XLogP4.16
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1-ethyl-4-methylpyrrolidin-3-yl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137155380
6-[(3S,4R)-4-methyl-1-(oxan-4-yl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 139520349
6-[(3S,4R)-1-methyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 136952464
6-[(3S,4R)-1-(2-hydroxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 136952439
6-(4,4-difluorocyclohexyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101259
3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101136
6-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 144825271
3-(2-methyl-4-pyridinyl)-6-[1-(2-phenylethyl)azetidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101373
6-[(3S)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101382
3-(2-methyl-4-pyridinyl)-6-(4-phenyl-1-propan-2-ylpyrrolidin-3-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137062243
6-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridin-3-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137221608
6-[(3R)-1-cyclopentylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101254

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-pyridinyl)-6-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 3-(2-methyl-4-pyridinyl)-6-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 137170196) is 3-(2-methyl-4-pyridinyl)-6-[4-methyl-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-(2-methyl-4-pyridinyl)-6-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 3-(2-methyl-4-pyridinyl)-6-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is Cc1cc(-c2n[nH]c3cc4c(cc23)CN(C2CN(CC(F)(F)F)CC2C)C(=O)N4)ccn1.
What is the InChIKey of 3-(2-methyl-4-pyridinyl)-6-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is LBPKHRJNHPBJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-12-8-30(11-22(23,24)25)10-19(12)31-9-15-6-16-18(7-17(15)27-21(31)32)28-29-20(16)14-3-4-26-13(2)5-14/h3-7,12,19H,8-11H2,1-2H3,(H,27,32)(H,28,29).
What are the key properties of 3-(2-methyl-4-pyridinyl)-6-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
3-(2-methyl-4-pyridinyl)-6-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 444.46 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-pyridinyl)-6-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 137170196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).