3,4-dihydroxy-2'-(5-methoxy-3-pyridinyl)-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one

C22H20F3N5O4 — CID 77449412

IUPAC3,4-dihydroxy-2'-(5-methoxy-3-pyridinyl)-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one
SMILESCOc1cncc(-c2ccc3c(n2)C2(CC(O)C(O)C2)N(c2cnn(CC(F)(F)F)c2)C3=O)c1
InChIInChI=1S/C22H20F3N5O4/c1-34-14-4-12(7-26-9-14)16-3-2-15-19(28-16)21(5-17(31)18(32)6-21)30(20(15)33)13-8-27-29(10-13)11-22(23,24)25/h2-4,7-10,17-18,31-32H,5-6,11H2,1H3
InChIKeyCENFKWDKTCLJQH-UHFFFAOYSA-N
MW475.43 g/mol
LogP2.28
Rot. Bonds4

About 3,4-dihydroxy-2'-(5-methoxy-3-pyridinyl)-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one

3,4-dihydroxy-2'-(5-methoxy-3-pyridinyl)-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one (PubChem CID 77449412) has the molecular formula C22H20F3N5O4 and a molecular weight of 475.43 g/mol. Its IUPAC name is 3,4-dihydroxy-2'-(5-methoxy-3-pyridinyl)-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one.

Molecular Properties

Compound Name3,4-dihydroxy-2'-(5-methoxy-3-pyridinyl)-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one
PubChem CID77449412
Molecular FormulaC22H20F3N5O4
Molecular Weight475.43 g/mol
Exact Mass475.15
IUPAC Name3,4-dihydroxy-2'-(5-methoxy-3-pyridinyl)-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one
SMILESCOc1cncc(-c2ccc3c(n2)C2(CC(O)C(O)C2)N(c2cnn(CC(F)(F)F)c2)C3=O)c1
InChIInChI=1S/C22H20F3N5O4/c1-34-14-4-12(7-26-9-14)16-3-2-15-19(28-16)21(5-17(31)18(32)6-21)30(20(15)33)13-8-27-29(10-13)11-22(23,24)25/h2-4,7-10,17-18,31-32H,5-6,11H2,1H3
InChIKeyCENFKWDKTCLJQH-UHFFFAOYSA-N
XLogP2.28
TPSA113.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3,4-dihydroxy-2'-(5-methoxy-3-pyridinyl)-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one with MolForge

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Related Compounds

2-(4-(2-(5,6-dimethoxypyridin-3-yl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-1H-pyrazol-1-yl)acetonitrile
CID 53327269
3-[4-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrazol-1-yl]propanenitrile
CID 53327579
2-(5,6-dimethoxypyridin-3-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 53327629
6-(5,6-dimethoxy-3-pyridinyl)-4-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 66743362
2-(5,6-Dimethoxy-3-pyridinyl)-7,7-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one
CID 66743443
2-(5,6-dimethoxy-3-pyridinyl)-6-(1H-pyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 68044823
6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(5,6-dimethoxypyridin-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 68044907
2-(5,6-dimethoxy-3-pyridinyl)-6-(1-ethylpyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 68045063
2-(5,6-dimethoxy-3-pyridinyl)-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 68045070
2-[4-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrazol-1-yl]-2-methylpropanenitrile
CID 68045162
(7S)-2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 68045179
PI3Kgamma inhibitor 2
CID 68045182

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-2'-(5-methoxy-3-pyridinyl)-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one?
The IUPAC name of 3,4-dihydroxy-2'-(5-methoxy-3-pyridinyl)-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one (CID 77449412) is 3,4-dihydroxy-2'-(5-methoxy-3-pyridinyl)-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one.
What is the SMILES notation for 3,4-dihydroxy-2'-(5-methoxy-3-pyridinyl)-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one?
The canonical SMILES for 3,4-dihydroxy-2'-(5-methoxy-3-pyridinyl)-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one is COc1cncc(-c2ccc3c(n2)C2(CC(O)C(O)C2)N(c2cnn(CC(F)(F)F)c2)C3=O)c1.
What is the InChIKey of 3,4-dihydroxy-2'-(5-methoxy-3-pyridinyl)-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one?
The InChIKey is CENFKWDKTCLJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O4/c1-34-14-4-12(7-26-9-14)16-3-2-15-19(28-16)21(5-17(31)18(32)6-21)30(20(15)33)13-8-27-29(10-13)11-22(23,24)25/h2-4,7-10,17-18,31-32H,5-6,11H2,1H3.
What are the key properties of 3,4-dihydroxy-2'-(5-methoxy-3-pyridinyl)-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one?
3,4-dihydroxy-2'-(5-methoxy-3-pyridinyl)-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one has a molecular weight of 475.43 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-2'-(5-methoxy-3-pyridinyl)-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one is sourced from PubChem (CID 77449412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).