(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-chloro-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide

C24H21ClFN7O3S — CID 126643242

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-chloro-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-chloro-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643242) has the molecular formula C24H21ClFN7O3S and a molecular weight of 542.00 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-chloro-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-chloro-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 126643242
• Molecular Formula: C24H21ClFN7O3S
• Molecular Weight: 542.00 g/mol
• Exact Mass: 541.11
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-chloro-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Cl)cs2)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C24H21ClFN7O3S/c1-12(34)22-17-5-14(15-7-27-13(2)28-8-15)3-4-18(17)33(31-22)10-21(35)32-9-16(26)6-19(32)23(36)30-24-29-20(25)11-37-24/h3-5,7-8,11,16,19H,6,9-10H2,1-2H3,(H,29,30,36)/t16-,19+/m1/s1
• InChIKey: KPJCSHWGJJSBFO-APWZRJJASA-N
• XLogP: 3.69
• TPSA: 122.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.00
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-chloro-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-chloro-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide (CID 126643242) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-chloro-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-chloro-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-chloro-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Cl)cs2)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-chloro-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is KPJCSHWGJJSBFO-APWZRJJASA-N. The full InChI is InChI=1S/C24H21ClFN7O3S/c1-12(34)22-17-5-14(15-7-27-13(2)28-8-15)3-4-18(17)33(31-22)10-21(35)32-9-16(26)6-19(32)23(36)30-24-29-20(25)11-37-24/h3-5,7-8,11,16,19H,6,9-10H2,1-2H3,(H,29,30,36)/t16-,19+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-chloro-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-chloro-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 542.00 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(4-chloro-1,3-thiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).