1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C31H31ClF2N4O4 — CID 123790199

About 1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 123790199) has the molecular formula C31H31ClF2N4O4 and a molecular weight of 597.06 g/mol. Its IUPAC name is 1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 123790199
• Molecular Formula: C31H31ClF2N4O4
• Molecular Weight: 597.06 g/mol
• Exact Mass: 596.20
• IUPAC Name: 1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(C(=O)N3CC4CCC3C4)cc12
• InChI: InChI=1S/C31H31ClF2N4O4/c1-17(39)24-15-36(26-8-6-19(10-23(24)26)31(42)37-13-18-5-7-22(37)9-18)16-28(40)38-14-21(33)11-27(38)30(41)35-12-20-3-2-4-25(32)29(20)34/h2-4,6,8,10,15,18,21-22,27H,5,7,9,11-14,16H2,1H3,(H,35,41)
• InChIKey: BUZVABHADZFMQR-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 91.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.06
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 123790199) is 1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(C(=O)N3CC4CCC3C4)cc12.

What is the InChIKey of 1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is BUZVABHADZFMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF2N4O4/c1-17(39)24-15-36(26-8-6-19(10-23(24)26)31(42)37-13-18-5-7-22(37)9-18)16-28(40)38-14-21(33)11-27(38)30(41)35-12-20-3-2-4-25(32)29(20)34/h2-4,6,8,10,15,18,21-22,27H,5,7,9,11-14,16H2,1H3,(H,35,41).

What are the key properties of 1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 597.06 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 123790199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).