4-cyclopropyl-6-[3-[4-fluoro-2-(1-methylimidazol-2-yl)phenyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one

C33H34FN5O — CID 172608451

About 4-cyclopropyl-6-[3-[4-fluoro-2-(1-methylimidazol-2-yl)phenyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one

4-cyclopropyl-6-[3-[4-fluoro-2-(1-methylimidazol-2-yl)phenyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 172608451) has the molecular formula C33H34FN5O and a molecular weight of 535.67 g/mol. Its IUPAC name is 4-cyclopropyl-6-[3-[4-fluoro-2-(1-methylimidazol-2-yl)phenyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 4-cyclopropyl-6-[3-[4-fluoro-2-(1-methylimidazol-2-yl)phenyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 172608451
• Molecular Formula: C33H34FN5O
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.27
• IUPAC Name: 4-cyclopropyl-6-[3-[4-fluoro-2-(1-methylimidazol-2-yl)phenyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
• SMILES: C[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cccc(-c5ccc(F)cc5-c5nccn5C)c4)c(=O)c3[nH]2)C1
• InChI: InChI=1S/C33H34FN5O/c1-21-5-4-13-38(18-21)19-25-17-28-30(22-8-9-22)20-39(33(40)31(28)36-25)26-7-3-6-23(15-26)27-11-10-24(34)16-29(27)32-35-12-14-37(32)2/h3,6-7,10-12,14-17,20-22,36H,4-5,8-9,13,18-19H2,1-2H3/t21-/m0/s1
• InChIKey: PRYHDKJVGLFOCZ-NRFANRHFSA-N
• XLogP: 6.63
• TPSA: 58.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-[3-[4-fluoro-2-(1-methylimidazol-2-yl)phenyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 4-cyclopropyl-6-[3-[4-fluoro-2-(1-methylimidazol-2-yl)phenyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 172608451) is 4-cyclopropyl-6-[3-[4-fluoro-2-(1-methylimidazol-2-yl)phenyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 4-cyclopropyl-6-[3-[4-fluoro-2-(1-methylimidazol-2-yl)phenyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 4-cyclopropyl-6-[3-[4-fluoro-2-(1-methylimidazol-2-yl)phenyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one is C[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cccc(-c5ccc(F)cc5-c5nccn5C)c4)c(=O)c3[nH]2)C1.

What is the InChIKey of 4-cyclopropyl-6-[3-[4-fluoro-2-(1-methylimidazol-2-yl)phenyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?

The InChIKey is PRYHDKJVGLFOCZ-NRFANRHFSA-N. The full InChI is InChI=1S/C33H34FN5O/c1-21-5-4-13-38(18-21)19-25-17-28-30(22-8-9-22)20-39(33(40)31(28)36-25)26-7-3-6-23(15-26)27-11-10-24(34)16-29(27)32-35-12-14-37(32)2/h3,6-7,10-12,14-17,20-22,36H,4-5,8-9,13,18-19H2,1-2H3/t21-/m0/s1.

What are the key properties of 4-cyclopropyl-6-[3-[4-fluoro-2-(1-methylimidazol-2-yl)phenyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?

4-cyclopropyl-6-[3-[4-fluoro-2-(1-methylimidazol-2-yl)phenyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 535.67 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-6-[3-[4-fluoro-2-(1-methylimidazol-2-yl)phenyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 172608451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).