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

C24H27F3N6O — CID 136952431

IUPAC3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-propan-2-yl-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)C)C(=O)N4)ccn1
InChIInChI=1S/C24H27F3N6O/c1-13(2)18-10-32(12-24(25,26)27)11-21(18)33-9-16-7-17-20(8-19(16)29-23(33)34)30-31-22(17)15-4-5-28-14(3)6-15/h4-8,13,18,21H,9-12H2,1-3H3,(H,29,34)(H,30,31)/t18-,21+/m0/s1
InChIKeyRCSJRSGRFMCHTI-GHTZIAJQSA-N
MW472.52 g/mol
LogP4.80
Rot. Bonds4

About 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-propan-2-yl-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-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 136952431) has the molecular formula C24H27F3N6O and a molecular weight of 472.52 g/mol. Its IUPAC name is 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-propan-2-yl-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-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID136952431
Molecular FormulaC24H27F3N6O
Molecular Weight472.52 g/mol
Exact Mass472.22
IUPAC Name3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-propan-2-yl-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)C)C(=O)N4)ccn1
InChIInChI=1S/C24H27F3N6O/c1-13(2)18-10-32(12-24(25,26)27)11-21(18)33-9-16-7-17-20(8-19(16)29-23(33)34)30-31-22(17)15-4-5-28-14(3)6-15/h4-8,13,18,21H,9-12H2,1-3H3,(H,29,34)(H,30,31)/t18-,21+/m0/s1
InChIKeyRCSJRSGRFMCHTI-GHTZIAJQSA-N
XLogP4.80
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.80
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-[(3S,4R)-4-propan-2-yl-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-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 136952431) is 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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)C)C(=O)N4)ccn1.
What is the InChIKey of 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is RCSJRSGRFMCHTI-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H27F3N6O/c1-13(2)18-10-32(12-24(25,26)27)11-21(18)33-9-16-7-17-20(8-19(16)29-23(33)34)30-31-22(17)15-4-5-28-14(3)6-15/h4-8,13,18,21H,9-12H2,1-3H3,(H,29,34)(H,30,31)/t18-,21+/m0/s1.
What are the key properties of 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-propan-2-yl-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-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 472.52 g/mol, XLogP of 4.80, 4 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-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 136952431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).