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

C32H25FN8O3S — CID 118323620

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

1-[2-[(2S,4R)-2-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118323620) has the molecular formula C32H25FN8O3S and a molecular weight of 620.67 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-ylindazole-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-ylindazole-3-carboxamide
• PubChem CID: 118323620
• Molecular Formula: C32H25FN8O3S
• Molecular Weight: 620.67 g/mol
• Exact Mass: 620.18
• IUPAC Name: 1-[2-[(2S,4R)-2-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccccc2-c2nc3ccccc3s2)c2ccc(-c3ccnnc3)cc12
• InChI: InChI=1S/C32H25FN8O3S/c33-20-14-26(31(44)37-23-6-2-1-5-21(23)32-38-24-7-3-4-8-27(24)45-32)40(16-20)28(42)17-41-25-10-9-18(19-11-12-35-36-15-19)13-22(25)29(39-41)30(34)43/h1-13,15,20,26H,14,16-17H2,(H2,34,43)(H,37,44)/t20-,26+/m1/s1
• InChIKey: KTSLCTKDXGPQBN-IBVKSMDESA-N
• XLogP: 4.45
• TPSA: 148.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.67
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-ylindazole-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-ylindazole-3-carboxamide (CID 118323620) is 1-[2-[(2S,4R)-2-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-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-ylindazole-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-ylindazole-3-carboxamide is NC(=O)c1nn(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-ylindazole-3-carboxamide?

The InChIKey is KTSLCTKDXGPQBN-IBVKSMDESA-N. The full InChI is InChI=1S/C32H25FN8O3S/c33-20-14-26(31(44)37-23-6-2-1-5-21(23)32-38-24-7-3-4-8-27(24)45-32)40(16-20)28(42)17-41-25-10-9-18(19-11-12-35-36-15-19)13-22(25)29(39-41)30(34)43/h1-13,15,20,26H,14,16-17H2,(H2,34,43)(H,37,44)/t20-,26+/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-ylindazole-3-carboxamide?

1-[2-[(2S,4R)-2-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 620.67 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-ylindazole-3-carboxamide is sourced from PubChem (CID 118323620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).