3-fluoro-2-[4-[3-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

C27H29FN8O — CID 126642391

About 3-fluoro-2-[4-[3-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

3-fluoro-2-[4-[3-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 126642391) has the molecular formula C27H29FN8O and a molecular weight of 500.58 g/mol. Its IUPAC name is 3-fluoro-2-[4-[3-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-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-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• PubChem CID: 126642391
• Molecular Formula: C27H29FN8O
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.24
• IUPAC Name: 3-fluoro-2-[4-[3-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• SMILES: CN1CCN([C@H]2CCCN(c3ccn(-c4cc(-c5c(F)cccc5C#N)nc5c4C(=O)NC5)n3)C2)CC1
• InChI: InChI=1S/C27H29FN8O/c1-33-10-12-34(13-11-33)19-5-3-8-35(17-19)24-7-9-36(32-24)23-14-21(31-22-16-30-27(37)26(22)23)25-18(15-29)4-2-6-20(25)28/h2,4,6-7,9,14,19H,3,5,8,10-13,16-17H2,1H3,(H,30,37)/t19-/m0/s1
• InChIKey: FSUGIKMGEYMTJV-IBGZPJMESA-N
• XLogP: 2.40
• TPSA: 93.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-[3-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-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-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 126642391) is 3-fluoro-2-[4-[3-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-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-(4-methylpiperazin-1-yl)piperidin-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-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is CN1CCN([C@H]2CCCN(c3ccn(-c4cc(-c5c(F)cccc5C#N)nc5c4C(=O)NC5)n3)C2)CC1.

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

The InChIKey is FSUGIKMGEYMTJV-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29FN8O/c1-33-10-12-34(13-11-33)19-5-3-8-35(17-19)24-7-9-36(32-24)23-14-21(31-22-16-30-27(37)26(22)23)25-18(15-29)4-2-6-20(25)28/h2,4,6-7,9,14,19H,3,5,8,10-13,16-17H2,1H3,(H,30,37)/t19-/m0/s1.

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

3-fluoro-2-[4-[3-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 500.58 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-[4-[3-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 126642391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).