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

C23H22F3N5O4 — CID 77400219

IUPAC3,4-dihydroxy-2'-(5-methoxy-3-pyridinyl)-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one
SMILESCOc1cncc(-c2cc(C)c3c(n2)C2(CC(O)C(O)C2)N(c2cnn(CC(F)(F)F)c2)C3=O)c1
InChIInChI=1S/C23H22F3N5O4/c1-12-3-16(13-4-15(35-2)9-27-7-13)29-20-19(12)21(34)31(22(20)5-17(32)18(33)6-22)14-8-28-30(10-14)11-23(24,25)26/h3-4,7-10,17-18,32-33H,5-6,11H2,1-2H3
InChIKeyXBBXAXOAJWRKBF-UHFFFAOYSA-N
MW489.45 g/mol
LogP2.59
Rot. Bonds4

About 3,4-dihydroxy-2'-(5-methoxy-3-pyridinyl)-4'-methyl-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)-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one (PubChem CID 77400219) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is 3,4-dihydroxy-2'-(5-methoxy-3-pyridinyl)-4'-methyl-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)-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one
PubChem CID77400219
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Name3,4-dihydroxy-2'-(5-methoxy-3-pyridinyl)-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one
SMILESCOc1cncc(-c2cc(C)c3c(n2)C2(CC(O)C(O)C2)N(c2cnn(CC(F)(F)F)c2)C3=O)c1
InChIInChI=1S/C23H22F3N5O4/c1-12-3-16(13-4-15(35-2)9-27-7-13)29-20-19(12)21(34)31(22(20)5-17(32)18(33)6-22)14-8-28-30(10-14)11-23(24,25)26/h3-4,7-10,17-18,32-33H,5-6,11H2,1-2H3
InChIKeyXBBXAXOAJWRKBF-UHFFFAOYSA-N
XLogP2.59
TPSA113.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
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
2-(5,6-dimethoxy-3-pyridinyl)-6-(1-prop-2-ynylpyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 88570842

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-2'-(5-methoxy-3-pyridinyl)-4'-methyl-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)-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one (CID 77400219) is 3,4-dihydroxy-2'-(5-methoxy-3-pyridinyl)-4'-methyl-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)-4'-methyl-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)-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one is COc1cncc(-c2cc(C)c3c(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)-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one?
The InChIKey is XBBXAXOAJWRKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c1-12-3-16(13-4-15(35-2)9-27-7-13)29-20-19(12)21(34)31(22(20)5-17(32)18(33)6-22)14-8-28-30(10-14)11-23(24,25)26/h3-4,7-10,17-18,32-33H,5-6,11H2,1-2H3.
What are the key properties of 3,4-dihydroxy-2'-(5-methoxy-3-pyridinyl)-4'-methyl-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)-4'-methyl-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 489.45 g/mol, XLogP of 2.59, 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)-4'-methyl-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 77400219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).