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

C22H23F3N6O — CID 136952421

IUPAC3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-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([C@@H]2CN(CC(F)(F)F)C[C@H]2C)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)/t12-,19-/m1/s1
InChIKeyLBPKHRJNHPBJEW-CWTRNNRKSA-N
MW444.46 g/mol
LogP4.16
Rot. Bonds3

About 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-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-[(3S,4R)-4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 136952421) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-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-[(3S,4R)-4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID136952421
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-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([C@@H]2CN(CC(F)(F)F)C[C@H]2C)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)/t12-,19-/m1/s1
InChIKeyLBPKHRJNHPBJEW-CWTRNNRKSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-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-[(3S,4R)-4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 136952421) is 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-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-[(3S,4R)-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-[(3S,4R)-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([C@@H]2CN(CC(F)(F)F)C[C@H]2C)C(=O)N4)ccn1.
What is the InChIKey of 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-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-CWTRNNRKSA-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)/t12-,19-/m1/s1.
What are the key properties of 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-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-[(3S,4R)-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-[(3S,4R)-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 136952421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).