4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile

C30H29F2N3O3 — CID 135339723

About 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339723) has the molecular formula C30H29F2N3O3 and a molecular weight of 517.58 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile
• PubChem CID: 135339723
• Molecular Formula: C30H29F2N3O3
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.22
• IUPAC Name: 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile
• SMILES: CC(C)(O)CC1OCc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
• InChI: InChI=1S/C30H29F2N3O3/c1-30(2,37)13-28-24-12-27(32)25(10-20(24)16-38-28)22-6-5-18(29(36)35-8-7-21(34)15-35)9-23(22)17-3-4-19(14-33)26(31)11-17/h3-6,9-12,21,28,37H,7-8,13,15-16,34H2,1-2H3/t21-,28?/m0/s1
• InChIKey: AMNWRYZRNJTTDL-QDLLFRBVSA-N
• XLogP: 5.08
• TPSA: 99.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile?

The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339723) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile is CC(C)(O)CC1OCc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)cc21.

What is the InChIKey of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile?

The InChIKey is AMNWRYZRNJTTDL-QDLLFRBVSA-N. The full InChI is InChI=1S/C30H29F2N3O3/c1-30(2,37)13-28-24-12-27(32)25(10-20(24)16-38-28)22-6-5-18(29(36)35-8-7-21(34)15-35)9-23(22)17-3-4-19(14-33)26(31)11-17/h3-6,9-12,21,28,37H,7-8,13,15-16,34H2,1-2H3/t21-,28?/m0/s1.

What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile?

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 517.58 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).