(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(2-amino-1,3-benzothiazol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C29H24F2N6O3S — CID 135221661

About (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(2-amino-1,3-benzothiazol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(2-amino-1,3-benzothiazol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 135221661) has the molecular formula C29H24F2N6O3S and a molecular weight of 574.61 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(2-amino-1,3-benzothiazol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(2-amino-1,3-benzothiazol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 135221661
• Molecular Formula: C29H24F2N6O3S
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.16
• IUPAC Name: (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(2-amino-1,3-benzothiazol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4nc(N)sc4c3)c2F)c2ccccc12
• InChI: InChI=1S/C29H24F2N6O3S/c1-15(38)27-19-5-2-3-8-22(19)37(35-27)14-25(39)36-13-17(30)12-23(36)28(40)33-21-7-4-6-18(26(21)31)16-9-10-20-24(11-16)41-29(32)34-20/h2-11,17,23H,12-14H2,1H3,(H2,32,34)(H,33,40)/t17-,23+/m1/s1
• InChIKey: ZNKODHGWQXUCLT-HXOBKFHXSA-N
• XLogP: 4.81
• TPSA: 123.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(2-amino-1,3-benzothiazol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(2-amino-1,3-benzothiazol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 135221661) is (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(2-amino-1,3-benzothiazol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(2-amino-1,3-benzothiazol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(2-amino-1,3-benzothiazol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4nc(N)sc4c3)c2F)c2ccccc12.

What is the InChIKey of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(2-amino-1,3-benzothiazol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is ZNKODHGWQXUCLT-HXOBKFHXSA-N. The full InChI is InChI=1S/C29H24F2N6O3S/c1-15(38)27-19-5-2-3-8-22(19)37(35-27)14-25(39)36-13-17(30)12-23(36)28(40)33-21-7-4-6-18(26(21)31)16-9-10-20-24(11-16)41-29(32)34-20/h2-11,17,23H,12-14H2,1H3,(H2,32,34)(H,33,40)/t17-,23+/m1/s1.

What are the key properties of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(2-amino-1,3-benzothiazol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(2-amino-1,3-benzothiazol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 574.61 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(2-amino-1,3-benzothiazol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 135221661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).