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

C21H21F3N6O — CID 137101122

IUPAC3-(2-methyl-4-pyridinyl)-6-[(3R)-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]2CCN(CC(F)(F)F)C2)C(=O)N4)ccn1
InChIInChI=1S/C21H21F3N6O/c1-12-6-13(2-4-25-12)19-16-7-14-9-30(15-3-5-29(10-15)11-21(22,23)24)20(31)26-17(14)8-18(16)27-28-19/h2,4,6-8,15H,3,5,9-11H2,1H3,(H,26,31)(H,27,28)/t15-/m1/s1
InChIKeyURGSOLGYFIVMBS-OAHLLOKOSA-N
MW430.43 g/mol
LogP3.92
Rot. Bonds3

About 3-(2-methyl-4-pyridinyl)-6-[(3R)-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-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 137101122) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is 3-(2-methyl-4-pyridinyl)-6-[(3R)-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-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID137101122
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name3-(2-methyl-4-pyridinyl)-6-[(3R)-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]2CCN(CC(F)(F)F)C2)C(=O)N4)ccn1
InChIInChI=1S/C21H21F3N6O/c1-12-6-13(2-4-25-12)19-16-7-14-9-30(15-3-5-29(10-15)11-21(22,23)24)20(31)26-17(14)8-18(16)27-28-19/h2,4,6-8,15H,3,5,9-11H2,1H3,(H,26,31)(H,27,28)/t15-/m1/s1
InChIKeyURGSOLGYFIVMBS-OAHLLOKOSA-N
XLogP3.92
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-pyridinyl)-6-[(3R)-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-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 137101122) is 3-(2-methyl-4-pyridinyl)-6-[(3R)-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-[(3R)-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-[(3R)-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]2CCN(CC(F)(F)F)C2)C(=O)N4)ccn1.
What is the InChIKey of 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is URGSOLGYFIVMBS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-12-6-13(2-4-25-12)19-16-7-14-9-30(15-3-5-29(10-15)11-21(22,23)24)20(31)26-17(14)8-18(16)27-28-19/h2,4,6-8,15H,3,5,9-11H2,1H3,(H,26,31)(H,27,28)/t15-/m1/s1.
What are the key properties of 3-(2-methyl-4-pyridinyl)-6-[(3R)-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-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 430.43 g/mol, XLogP of 3.92, 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-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 137101122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).