1-[2-[3-acetyl-5-(1,2-oxazol-3-ylcarbamoylamino)indol-1-yl]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C28H27ClF2N6O4 — CID 123522971

About 1-[2-[3-acetyl-5-(1,2-oxazol-3-ylcarbamoylamino)indol-1-yl]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

1-[2-[3-acetyl-5-(1,2-oxazol-3-ylcarbamoylamino)indol-1-yl]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 123522971) has the molecular formula C28H27ClF2N6O4 and a molecular weight of 585.01 g/mol. Its IUPAC name is 1-[2-[3-acetyl-5-(1,2-oxazol-3-ylcarbamoylamino)indol-1-yl]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-acetyl-5-(1,2-oxazol-3-ylcarbamoylamino)indol-1-yl]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 123522971
• Molecular Formula: C28H27ClF2N6O4
• Molecular Weight: 585.01 g/mol
• Exact Mass: 584.18
• IUPAC Name: 1-[2-[3-acetyl-5-(1,2-oxazol-3-ylcarbamoylamino)indol-1-yl]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CCN2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)Nc3ccon3)cc12
• InChI: InChI=1S/C28H27ClF2N6O4/c1-16(38)21-15-37(23-6-5-19(12-20(21)23)33-28(40)34-25-7-10-41-35-25)9-8-36-14-18(30)11-24(36)27(39)32-13-17-3-2-4-22(29)26(17)31/h2-7,10,12,15,18,24H,8-9,11,13-14H2,1H3,(H,32,39)(H2,33,34,35,40)
• InChIKey: ZPRQHONDBXBHTQ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 121.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.01
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-acetyl-5-(1,2-oxazol-3-ylcarbamoylamino)indol-1-yl]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-acetyl-5-(1,2-oxazol-3-ylcarbamoylamino)indol-1-yl]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 123522971) is 1-[2-[3-acetyl-5-(1,2-oxazol-3-ylcarbamoylamino)indol-1-yl]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-acetyl-5-(1,2-oxazol-3-ylcarbamoylamino)indol-1-yl]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-acetyl-5-(1,2-oxazol-3-ylcarbamoylamino)indol-1-yl]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CCN2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)Nc3ccon3)cc12.

What is the InChIKey of 1-[2-[3-acetyl-5-(1,2-oxazol-3-ylcarbamoylamino)indol-1-yl]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is ZPRQHONDBXBHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N6O4/c1-16(38)21-15-37(23-6-5-19(12-20(21)23)33-28(40)34-25-7-10-41-35-25)9-8-36-14-18(30)11-24(36)27(39)32-13-17-3-2-4-22(29)26(17)31/h2-7,10,12,15,18,24H,8-9,11,13-14H2,1H3,(H,32,39)(H2,33,34,35,40).

What are the key properties of 1-[2-[3-acetyl-5-(1,2-oxazol-3-ylcarbamoylamino)indol-1-yl]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

1-[2-[3-acetyl-5-(1,2-oxazol-3-ylcarbamoylamino)indol-1-yl]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 585.01 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-acetyl-5-(1,2-oxazol-3-ylcarbamoylamino)indol-1-yl]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 123522971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).