2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(4R)-2-methyl-5-oxoheptan-4-yl]amino]-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one

C28H34FN5O4 — CID 58317619

IUPAC2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(4R)-2-methyl-5-oxoheptan-4-yl]amino]-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCCC(=O)[C@@H](CC(C)C)Nc1nc(-c2cnn(C)c2)c2c(c1F)CN(Cc1ccc(OC)cc1OC)C2=O
InChIInChI=1S/C28H34FN5O4/c1-7-22(35)21(10-16(2)3)31-27-25(29)20-15-34(14-17-8-9-19(37-5)11-23(17)38-6)28(36)24(20)26(32-27)18-12-30-33(4)13-18/h8-9,11-13,16,21H,7,10,14-15H2,1-6H3,(H,31,32)/t21-/m1/s1
InChIKeyPPTRSKZIWGAJHV-OAQYLSRUSA-N
MW523.61 g/mol
LogP4.60
Rot. Bonds11

About 2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(4R)-2-methyl-5-oxoheptan-4-yl]amino]-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one

2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(4R)-2-methyl-5-oxoheptan-4-yl]amino]-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 58317619) has the molecular formula C28H34FN5O4 and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(4R)-2-methyl-5-oxoheptan-4-yl]amino]-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(4R)-2-methyl-5-oxoheptan-4-yl]amino]-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID58317619
Molecular FormulaC28H34FN5O4
Molecular Weight523.61 g/mol
Exact Mass523.26
IUPAC Name2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(4R)-2-methyl-5-oxoheptan-4-yl]amino]-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCCC(=O)[C@@H](CC(C)C)Nc1nc(-c2cnn(C)c2)c2c(c1F)CN(Cc1ccc(OC)cc1OC)C2=O
InChIInChI=1S/C28H34FN5O4/c1-7-22(35)21(10-16(2)3)31-27-25(29)20-15-34(14-17-8-9-19(37-5)11-23(17)38-6)28(36)24(20)26(32-27)18-12-30-33(4)13-18/h8-9,11-13,16,21H,7,10,14-15H2,1-6H3,(H,31,32)/t21-/m1/s1
InChIKeyPPTRSKZIWGAJHV-OAQYLSRUSA-N
XLogP4.60
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(4R)-2-methyl-5-oxoheptan-4-yl]amino]-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one with MolForge

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Related Compounds

US11198695, Example II-229
CID 146606888
US11198695, Example II-227
CID 146606979
US10501440, Example 15
CID 140932754
US11034698, Example 35
CID 146536248
2-[7-(2,6-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-N-propan-2-ylacetamide
CID 118741383
N-[(2,4-Dimethoxyphenyl)methyl]-6-methyl-4-(pyrrolidin-1-YL)pyrazolo[1,5-A]pyrazine-2-carboxamide
CID 91891286
tert-butyl 2-[(1S,2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317525
tert-butyl 2-[(1R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317534
tert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-4-pyrazolo[1,5-a]pyridin-3-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317597
(R)-2-(2-(2,4-Dimethoxybenzyl)-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-3-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-ylamino)-4-methylpentanoic acid
CID 58317621
tert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317670
6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 58317679

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(4R)-2-methyl-5-oxoheptan-4-yl]amino]-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(4R)-2-methyl-5-oxoheptan-4-yl]amino]-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one (CID 58317619) is 2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(4R)-2-methyl-5-oxoheptan-4-yl]amino]-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(4R)-2-methyl-5-oxoheptan-4-yl]amino]-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(4R)-2-methyl-5-oxoheptan-4-yl]amino]-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one is CCC(=O)[C@@H](CC(C)C)Nc1nc(-c2cnn(C)c2)c2c(c1F)CN(Cc1ccc(OC)cc1OC)C2=O.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(4R)-2-methyl-5-oxoheptan-4-yl]amino]-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is PPTRSKZIWGAJHV-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H34FN5O4/c1-7-22(35)21(10-16(2)3)31-27-25(29)20-15-34(14-17-8-9-19(37-5)11-23(17)38-6)28(36)24(20)26(32-27)18-12-30-33(4)13-18/h8-9,11-13,16,21H,7,10,14-15H2,1-6H3,(H,31,32)/t21-/m1/s1.
What are the key properties of 2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(4R)-2-methyl-5-oxoheptan-4-yl]amino]-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one?
2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(4R)-2-methyl-5-oxoheptan-4-yl]amino]-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 523.61 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(4R)-2-methyl-5-oxoheptan-4-yl]amino]-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 58317619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).