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

C₃₅H₂₉F₂N₇O₃S — CID 154627625

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 154627625) has the molecular formula C₃₅H₂₉F₂N₇O₃S and a molecular weight of 665.73 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-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-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 154627625
• Molecular Formula: C₃₅H₂₉F₂N₇O₃S
• Molecular Weight: 665.73 g/mol
• Exact Mass: 665.20
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccc(-c3ccc4scnc4c3)c(F)c2)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C35H29F2N7O3S/c1-19(45)34-27-10-22(24-14-38-20(2)39-15-24)4-7-30(27)44(42-34)17-33(46)43-16-25(36)12-31(43)35(47)40-13-21-3-6-26(28(37)9-21)23-5-8-32-29(11-23)41-18-48-32/h3-11,14-15,18,25,31H,12-13,16-17H2,1-2H3,(H,40,47)/t25-,31+/m1/s1
• InChIKey: YHIKBAFAHSPQES-NJHZRGNWSA-N
• XLogP: 5.68
• TPSA: 122.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.73
LogP ≤ 5	5.68
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-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-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-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide (CID 154627625) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-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-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-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-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccc(-c3ccc4scnc4c3)c(F)c2)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-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is YHIKBAFAHSPQES-NJHZRGNWSA-N. The full InChI is InChI=1S/C35H29F2N7O3S/c1-19(45)34-27-10-22(24-14-38-20(2)39-15-24)4-7-30(27)44(42-34)17-33(46)43-16-25(36)12-31(43)35(47)40-13-21-3-6-26(28(37)9-21)23-5-8-32-29(11-23)41-18-48-32/h3-11,14-15,18,25,31H,12-13,16-17H2,1-2H3,(H,40,47)/t25-,31+/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-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 665.73 g/mol, XLogP of 5.68, 8 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-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 154627625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154627625 — identifiers, structure, computed properties (public domain)

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