6-[[4-[3-amino-2-hydrazinyl-5-(2-hydroxypropan-2-yl)phenyl]-2-fluoro-6-methylphenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C24H26FN5O2 — CID 171528448

IUPAC6-[[4-[3-amino-2-hydrazinyl-5-(2-hydroxypropan-2-yl)phenyl]-2-fluoro-6-methylphenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc(-c2cc(C(C)(C)O)cc(N)c2NN)cc(F)c1CN1Cc2ncccc2C1=O
InChIInChI=1S/C24H26FN5O2/c1-13-7-14(17-9-15(24(2,3)32)10-20(26)22(17)29-27)8-19(25)18(13)11-30-12-21-16(23(30)31)5-4-6-28-21/h4-10,29,32H,11-12,26-27H2,1-3H3
InChIKeyCTDIWURDEWMNRG-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.45
Rot. Bonds5

About 6-[[4-[3-amino-2-hydrazinyl-5-(2-hydroxypropan-2-yl)phenyl]-2-fluoro-6-methylphenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

6-[[4-[3-amino-2-hydrazinyl-5-(2-hydroxypropan-2-yl)phenyl]-2-fluoro-6-methylphenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 171528448) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 6-[[4-[3-amino-2-hydrazinyl-5-(2-hydroxypropan-2-yl)phenyl]-2-fluoro-6-methylphenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[[4-[3-amino-2-hydrazinyl-5-(2-hydroxypropan-2-yl)phenyl]-2-fluoro-6-methylphenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID171528448
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Name6-[[4-[3-amino-2-hydrazinyl-5-(2-hydroxypropan-2-yl)phenyl]-2-fluoro-6-methylphenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc(-c2cc(C(C)(C)O)cc(N)c2NN)cc(F)c1CN1Cc2ncccc2C1=O
InChIInChI=1S/C24H26FN5O2/c1-13-7-14(17-9-15(24(2,3)32)10-20(26)22(17)29-27)8-19(25)18(13)11-30-12-21-16(23(30)31)5-4-6-28-21/h4-10,29,32H,11-12,26-27H2,1-3H3
InChIKeyCTDIWURDEWMNRG-UHFFFAOYSA-N
XLogP3.45
TPSA117.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[[2,5-difluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528493
6-[[2-fluoro-4-[6-(2-hydroxypropan-2-yl)-2H-benzotriazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528197
6-[[2,6-difluoro-4-(2-methylpyrazolo[1,5-a]pyridin-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 166076683
6-[[4-[3-amino-4-(2-hydroxypropan-2-yl)-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 171528496
6-[[4-[3-(2-hydroxypropan-2-yl)-1-methylpyrazol-4-yl]-2-methylphenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528460
6-[[2-chloro-6-fluoro-4-[7-(2-hydroxypropan-2-yl)-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528252
6-[[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171527956
6-[[2-fluoro-4-[7-(2-hydroxypropan-2-yl)-2-methylindazol-4-yl]-6-methoxyphenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528417
6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171527982
6-[[2,6-difluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71555067
6-[[2-cyclopropyl-6-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615729
6-[(4-bromo-2-cyclopentyl-6-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528144

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[3-amino-2-hydrazinyl-5-(2-hydroxypropan-2-yl)phenyl]-2-fluoro-6-methylphenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[[4-[3-amino-2-hydrazinyl-5-(2-hydroxypropan-2-yl)phenyl]-2-fluoro-6-methylphenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 171528448) is 6-[[4-[3-amino-2-hydrazinyl-5-(2-hydroxypropan-2-yl)phenyl]-2-fluoro-6-methylphenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[[4-[3-amino-2-hydrazinyl-5-(2-hydroxypropan-2-yl)phenyl]-2-fluoro-6-methylphenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[[4-[3-amino-2-hydrazinyl-5-(2-hydroxypropan-2-yl)phenyl]-2-fluoro-6-methylphenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1cc(-c2cc(C(C)(C)O)cc(N)c2NN)cc(F)c1CN1Cc2ncccc2C1=O.
What is the InChIKey of 6-[[4-[3-amino-2-hydrazinyl-5-(2-hydroxypropan-2-yl)phenyl]-2-fluoro-6-methylphenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is CTDIWURDEWMNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-13-7-14(17-9-15(24(2,3)32)10-20(26)22(17)29-27)8-19(25)18(13)11-30-12-21-16(23(30)31)5-4-6-28-21/h4-10,29,32H,11-12,26-27H2,1-3H3.
What are the key properties of 6-[[4-[3-amino-2-hydrazinyl-5-(2-hydroxypropan-2-yl)phenyl]-2-fluoro-6-methylphenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[[4-[3-amino-2-hydrazinyl-5-(2-hydroxypropan-2-yl)phenyl]-2-fluoro-6-methylphenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 435.50 g/mol, XLogP of 3.45, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[3-amino-2-hydrazinyl-5-(2-hydroxypropan-2-yl)phenyl]-2-fluoro-6-methylphenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 171528448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).