3-fluoro-2-[4-[3-[(3S)-3-[2-[hydroxy(methyl)amino]ethyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

C24H24FN7O2 — CID 145270772

About 3-fluoro-2-[4-[3-[(3S)-3-[2-[hydroxy(methyl)amino]ethyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

3-fluoro-2-[4-[3-[(3S)-3-[2-[hydroxy(methyl)amino]ethyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 145270772) has the molecular formula C24H24FN7O2 and a molecular weight of 461.50 g/mol. Its IUPAC name is 3-fluoro-2-[4-[3-[(3S)-3-[2-[hydroxy(methyl)amino]ethyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-2-[4-[3-[(3S)-3-[2-[hydroxy(methyl)amino]ethyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• PubChem CID: 145270772
• Molecular Formula: C24H24FN7O2
• Molecular Weight: 461.50 g/mol
• Exact Mass: 461.20
• IUPAC Name: 3-fluoro-2-[4-[3-[(3S)-3-[2-[hydroxy(methyl)amino]ethyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• SMILES: CN(O)CC[C@@H]1CCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C1
• InChI: InChI=1S/C24H24FN7O2/c1-30(34)8-5-15-6-9-31(14-15)21-7-10-32(29-21)20-11-18(28-19-13-27-24(33)23(19)20)22-16(12-26)3-2-4-17(22)25/h2-4,7,10-11,15,34H,5-6,8-9,13-14H2,1H3,(H,27,33)/t15-/m1/s1
• InChIKey: SMDDGKJKZZWEQT-OAHLLOKOSA-N
• XLogP: 2.73
• TPSA: 110.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.50
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-[3-[(3S)-3-[2-[hydroxy(methyl)amino]ethyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

The IUPAC name of 3-fluoro-2-[4-[3-[(3S)-3-[2-[hydroxy(methyl)amino]ethyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 145270772) is 3-fluoro-2-[4-[3-[(3S)-3-[2-[hydroxy(methyl)amino]ethyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

What is the SMILES notation for 3-fluoro-2-[4-[3-[(3S)-3-[2-[hydroxy(methyl)amino]ethyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

The canonical SMILES for 3-fluoro-2-[4-[3-[(3S)-3-[2-[hydroxy(methyl)amino]ethyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is CN(O)CC[C@@H]1CCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C1.

What is the InChIKey of 3-fluoro-2-[4-[3-[(3S)-3-[2-[hydroxy(methyl)amino]ethyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

The InChIKey is SMDDGKJKZZWEQT-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H24FN7O2/c1-30(34)8-5-15-6-9-31(14-15)21-7-10-32(29-21)20-11-18(28-19-13-27-24(33)23(19)20)22-16(12-26)3-2-4-17(22)25/h2-4,7,10-11,15,34H,5-6,8-9,13-14H2,1H3,(H,27,33)/t15-/m1/s1.

What are the key properties of 3-fluoro-2-[4-[3-[(3S)-3-[2-[hydroxy(methyl)amino]ethyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

3-fluoro-2-[4-[3-[(3S)-3-[2-[hydroxy(methyl)amino]ethyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 461.50 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-[4-[3-[(3S)-3-[2-[hydroxy(methyl)amino]ethyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 145270772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).