1-[2-[(2S,4R)-2-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide

C33H26FN7O3S — CID 118334302

About 1-[2-[(2S,4R)-2-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide

1-[2-[(2S,4R)-2-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide (PubChem CID 118334302) has the molecular formula C33H26FN7O3S and a molecular weight of 619.68 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(2S,4R)-2-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
• PubChem CID: 118334302
• Molecular Formula: C33H26FN7O3S
• Molecular Weight: 619.68 g/mol
• Exact Mass: 619.18
• IUPAC Name: 1-[2-[(2S,4R)-2-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
• SMILES: NC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccccc2-c2nc3ccccc3s2)c2ccc(-c3ccnnc3)cc12
• InChI: InChI=1S/C33H26FN7O3S/c34-21-14-28(32(44)38-25-6-2-1-5-22(25)33-39-26-7-3-4-8-29(26)45-33)41(16-21)30(42)18-40-17-24(31(35)43)23-13-19(9-10-27(23)40)20-11-12-36-37-15-20/h1-13,15,17,21,28H,14,16,18H2,(H2,35,43)(H,38,44)/t21-,28+/m1/s1
• InChIKey: FKHFVGUWFDKCQZ-PIKZIKFNSA-N
• XLogP: 5.05
• TPSA: 136.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.68
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide?

The IUPAC name of 1-[2-[(2S,4R)-2-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide (CID 118334302) is 1-[2-[(2S,4R)-2-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide.

What is the SMILES notation for 1-[2-[(2S,4R)-2-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide?

The canonical SMILES for 1-[2-[(2S,4R)-2-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide is NC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccccc2-c2nc3ccccc3s2)c2ccc(-c3ccnnc3)cc12.

What is the InChIKey of 1-[2-[(2S,4R)-2-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide?

The InChIKey is FKHFVGUWFDKCQZ-PIKZIKFNSA-N. The full InChI is InChI=1S/C33H26FN7O3S/c34-21-14-28(32(44)38-25-6-2-1-5-22(25)33-39-26-7-3-4-8-29(26)45-33)41(16-21)30(42)18-40-17-24(31(35)43)23-13-19(9-10-27(23)40)20-11-12-36-37-15-20/h1-13,15,17,21,28H,14,16,18H2,(H2,35,43)(H,38,44)/t21-,28+/m1/s1.

What are the key properties of 1-[2-[(2S,4R)-2-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide?

1-[2-[(2S,4R)-2-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide has a molecular weight of 619.68 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S,4R)-2-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide is sourced from PubChem (CID 118334302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).