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

C22H20F6N6O — CID 136952466

IUPAC3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)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(F)(F)F)C(=O)N4)ccn1
InChIInChI=1S/C22H20F6N6O/c1-11-4-12(2-3-29-11)19-14-5-13-7-34(20(35)30-16(13)6-17(14)31-32-19)18-9-33(10-21(23,24)25)8-15(18)22(26,27)28/h2-6,15,18H,7-10H2,1H3,(H,30,35)(H,31,32)/t15-,18-/m1/s1
InChIKeyFARGZBIXEWDBCN-CRAIPNDOSA-N
MW498.43 g/mol
LogP4.71
Rot. Bonds3

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

3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 136952466) has the molecular formula C22H20F6N6O and a molecular weight of 498.43 g/mol. Its IUPAC name is 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)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)-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID136952466
Molecular FormulaC22H20F6N6O
Molecular Weight498.43 g/mol
Exact Mass498.16
IUPAC Name3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)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(F)(F)F)C(=O)N4)ccn1
InChIInChI=1S/C22H20F6N6O/c1-11-4-12(2-3-29-11)19-14-5-13-7-34(20(35)30-16(13)6-17(14)31-32-19)18-9-33(10-21(23,24)25)8-15(18)22(26,27)28/h2-6,15,18H,7-10H2,1H3,(H,30,35)(H,31,32)/t15-,18-/m1/s1
InChIKeyFARGZBIXEWDBCN-CRAIPNDOSA-N
XLogP4.71
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 54.71
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)-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)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)-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 136952466) is 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)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)-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)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)-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)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(F)(F)F)C(=O)N4)ccn1.
What is the InChIKey of 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is FARGZBIXEWDBCN-CRAIPNDOSA-N. The full InChI is InChI=1S/C22H20F6N6O/c1-11-4-12(2-3-29-11)19-14-5-13-7-34(20(35)30-16(13)6-17(14)31-32-19)18-9-33(10-21(23,24)25)8-15(18)22(26,27)28/h2-6,15,18H,7-10H2,1H3,(H,30,35)(H,31,32)/t15-,18-/m1/s1.
What are the key properties of 3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 498.43 g/mol, XLogP of 4.71, 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)-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 136952466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).