(2R,3S,4R)-4-acetamido-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-1,2-dicarboxamide

C24H23ClF2N6O4 — CID 71042441

About (2R,3S,4R)-4-acetamido-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-1,2-dicarboxamide

(2R,3S,4R)-4-acetamido-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-1,2-dicarboxamide (PubChem CID 71042441) has the molecular formula C24H23ClF2N6O4 and a molecular weight of 532.94 g/mol. Its IUPAC name is (2R,3S,4R)-4-acetamido-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R)-4-acetamido-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-1,2-dicarboxamide
• PubChem CID: 71042441
• Molecular Formula: C24H23ClF2N6O4
• Molecular Weight: 532.94 g/mol
• Exact Mass: 532.14
• IUPAC Name: (2R,3S,4R)-4-acetamido-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-1,2-dicarboxamide
• SMILES: CC(=O)N[C@@H]1CN(C(=O)Nc2cn(C(N)=O)c3ccccc23)[C@H](C(=O)NCc2cccc(Cl)c2F)[C@H]1F
• InChI: InChI=1S/C24H23ClF2N6O4/c1-12(34)30-17-11-33(21(20(17)27)22(35)29-9-13-5-4-7-15(25)19(13)26)24(37)31-16-10-32(23(28)36)18-8-3-2-6-14(16)18/h2-8,10,17,20-21H,9,11H2,1H3,(H2,28,36)(H,29,35)(H,30,34)(H,31,37)/t17-,20+,21+/m1/s1
• InChIKey: SMFZZFKPKSEAKG-QMMLZNLJSA-N
• XLogP: 2.74
• TPSA: 138.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.94
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-acetamido-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2R,3S,4R)-4-acetamido-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-1,2-dicarboxamide (CID 71042441) is (2R,3S,4R)-4-acetamido-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2R,3S,4R)-4-acetamido-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2R,3S,4R)-4-acetamido-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-1,2-dicarboxamide is CC(=O)N[C@@H]1CN(C(=O)Nc2cn(C(N)=O)c3ccccc23)[C@H](C(=O)NCc2cccc(Cl)c2F)[C@H]1F.

What is the InChIKey of (2R,3S,4R)-4-acetamido-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-1,2-dicarboxamide?

The InChIKey is SMFZZFKPKSEAKG-QMMLZNLJSA-N. The full InChI is InChI=1S/C24H23ClF2N6O4/c1-12(34)30-17-11-33(21(20(17)27)22(35)29-9-13-5-4-7-15(25)19(13)26)24(37)31-16-10-32(23(28)36)18-8-3-2-6-14(16)18/h2-8,10,17,20-21H,9,11H2,1H3,(H2,28,36)(H,29,35)(H,30,34)(H,31,37)/t17-,20+,21+/m1/s1.

What are the key properties of (2R,3S,4R)-4-acetamido-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-1,2-dicarboxamide?

(2R,3S,4R)-4-acetamido-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-1,2-dicarboxamide has a molecular weight of 532.94 g/mol, XLogP of 2.74, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R)-4-acetamido-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 71042441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).