3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(1R)-1-[(4S)-2-oxo-1,3-dioxolan-4-yl]-2-pyridin-2-ylethyl]benzamide

C27H21F2N3O4 — CID 157397200

About 3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(1R)-1-[(4S)-2-oxo-1,3-dioxolan-4-yl]-2-pyridin-2-ylethyl]benzamide

3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(1R)-1-[(4S)-2-oxo-1,3-dioxolan-4-yl]-2-pyridin-2-ylethyl]benzamide (PubChem CID 157397200) has the molecular formula C27H21F2N3O4 and a molecular weight of 489.48 g/mol. Its IUPAC name is 3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(1R)-1-[(4S)-2-oxo-1,3-dioxolan-4-yl]-2-pyridin-2-ylethyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(1R)-1-[(4S)-2-oxo-1,3-dioxolan-4-yl]-2-pyridin-2-ylethyl]benzamide
• PubChem CID: 157397200
• Molecular Formula: C27H21F2N3O4
• Molecular Weight: 489.48 g/mol
• Exact Mass: 489.15
• IUPAC Name: 3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(1R)-1-[(4S)-2-oxo-1,3-dioxolan-4-yl]-2-pyridin-2-ylethyl]benzamide
• SMILES: O=C1OC[C@H]([C@@H](Cc2ccccn2)NC(=O)c2cccc(F)c2C2=NCC(c3ccc(F)cc3)=C2)O1
• InChI: InChI=1S/C27H21F2N3O4/c28-18-9-7-16(8-10-18)17-12-23(31-14-17)25-20(5-3-6-21(25)29)26(33)32-22(24-15-35-27(34)36-24)13-19-4-1-2-11-30-19/h1-12,22,24H,13-15H2,(H,32,33)/t22-,24-/m1/s1
• InChIKey: BMSADUQQMPZQLY-ISKFKSNPSA-N
• XLogP: 4.12
• TPSA: 89.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.48
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(1R)-1-[(4S)-2-oxo-1,3-dioxolan-4-yl]-2-pyridin-2-ylethyl]benzamide?

The IUPAC name of 3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(1R)-1-[(4S)-2-oxo-1,3-dioxolan-4-yl]-2-pyridin-2-ylethyl]benzamide (CID 157397200) is 3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(1R)-1-[(4S)-2-oxo-1,3-dioxolan-4-yl]-2-pyridin-2-ylethyl]benzamide.

What is the SMILES notation for 3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(1R)-1-[(4S)-2-oxo-1,3-dioxolan-4-yl]-2-pyridin-2-ylethyl]benzamide?

The canonical SMILES for 3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(1R)-1-[(4S)-2-oxo-1,3-dioxolan-4-yl]-2-pyridin-2-ylethyl]benzamide is O=C1OC[C@H]([C@@H](Cc2ccccn2)NC(=O)c2cccc(F)c2C2=NCC(c3ccc(F)cc3)=C2)O1.

What is the InChIKey of 3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(1R)-1-[(4S)-2-oxo-1,3-dioxolan-4-yl]-2-pyridin-2-ylethyl]benzamide?

The InChIKey is BMSADUQQMPZQLY-ISKFKSNPSA-N. The full InChI is InChI=1S/C27H21F2N3O4/c28-18-9-7-16(8-10-18)17-12-23(31-14-17)25-20(5-3-6-21(25)29)26(33)32-22(24-15-35-27(34)36-24)13-19-4-1-2-11-30-19/h1-12,22,24H,13-15H2,(H,32,33)/t22-,24-/m1/s1.

What are the key properties of 3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(1R)-1-[(4S)-2-oxo-1,3-dioxolan-4-yl]-2-pyridin-2-ylethyl]benzamide?

3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(1R)-1-[(4S)-2-oxo-1,3-dioxolan-4-yl]-2-pyridin-2-ylethyl]benzamide has a molecular weight of 489.48 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(1R)-1-[(4S)-2-oxo-1,3-dioxolan-4-yl]-2-pyridin-2-ylethyl]benzamide is sourced from PubChem (CID 157397200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).