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

C22H23F3N6O — CID 137101136

IUPAC3-(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
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCN(C(C)C(F)(F)F)C2)C(=O)N4)ccn1
InChIInChI=1S/C22H23F3N6O/c1-12-7-14(3-5-26-12)20-17-8-15-10-31(21(32)27-18(15)9-19(17)28-29-20)16-4-6-30(11-16)13(2)22(23,24)25/h3,5,7-9,13,16H,4,6,10-11H2,1-2H3,(H,27,32)(H,28,29)/t13?,16-/m1/s1
InChIKeyCZGUIQWLAKCCPW-FQNRMIAFSA-N
MW444.46 g/mol
LogP4.31
Rot. Bonds3

About 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

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 (PubChem CID 137101136) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID137101136
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name3-(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
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCN(C(C)C(F)(F)F)C2)C(=O)N4)ccn1
InChIInChI=1S/C22H23F3N6O/c1-12-7-14(3-5-26-12)20-17-8-15-10-31(21(32)27-18(15)9-19(17)28-29-20)16-4-6-30(11-16)13(2)22(23,24)25/h3,5,7-9,13,16H,4,6,10-11H2,1-2H3,(H,27,32)(H,28,29)/t13?,16-/m1/s1
InChIKeyCZGUIQWLAKCCPW-FQNRMIAFSA-N
XLogP4.31
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 ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 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-[(3R)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCN(C(C)C(F)(F)F)C2)C(=O)N4)ccn1.
What is the InChIKey of 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?
The InChIKey is CZGUIQWLAKCCPW-FQNRMIAFSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-12-7-14(3-5-26-12)20-17-8-15-10-31(21(32)27-18(15)9-19(17)28-29-20)16-4-6-30(11-16)13(2)22(23,24)25/h3,5,7-9,13,16H,4,6,10-11H2,1-2H3,(H,27,32)(H,28,29)/t13?,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 444.46 g/mol, XLogP of 4.31, 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-[(3R)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 137101136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).