1-[2-[(2S,4R)-2-[(2,2-dimethyl-3H-1-benzofuran-6-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C29H28FN7O4 — CID 118323625

About 1-[2-[(2S,4R)-2-[(2,2-dimethyl-3H-1-benzofuran-6-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[(2S,4R)-2-[(2,2-dimethyl-3H-1-benzofuran-6-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118323625) has the molecular formula C29H28FN7O4 and a molecular weight of 557.59 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(2,2-dimethyl-3H-1-benzofuran-6-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(2S,4R)-2-[(2,2-dimethyl-3H-1-benzofuran-6-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• PubChem CID: 118323625
• Molecular Formula: C29H28FN7O4
• Molecular Weight: 557.59 g/mol
• Exact Mass: 557.22
• IUPAC Name: 1-[2-[(2S,4R)-2-[(2,2-dimethyl-3H-1-benzofuran-6-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• SMILES: CC1(C)Cc2ccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4cc(-c5ccnnc5)ccc43)cc2O1
• InChI: InChI=1S/C29H28FN7O4/c1-29(2)12-17-3-5-20(11-24(17)41-29)34-28(40)23-10-19(30)14-36(23)25(38)15-37-22-6-4-16(18-7-8-32-33-13-18)9-21(22)26(35-37)27(31)39/h3-9,11,13,19,23H,10,12,14-15H2,1-2H3,(H2,31,39)(H,34,40)/t19-,23+/m1/s1
• InChIKey: HAWCJNPNNNWXOI-XXBNENTESA-N
• XLogP: 2.88
• TPSA: 145.33 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	557.59
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[(2,2-dimethyl-3H-1-benzofuran-6-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The IUPAC name of 1-[2-[(2S,4R)-2-[(2,2-dimethyl-3H-1-benzofuran-6-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118323625) is 1-[2-[(2S,4R)-2-[(2,2-dimethyl-3H-1-benzofuran-6-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(2S,4R)-2-[(2,2-dimethyl-3H-1-benzofuran-6-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The canonical SMILES for 1-[2-[(2S,4R)-2-[(2,2-dimethyl-3H-1-benzofuran-6-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is CC1(C)Cc2ccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4cc(-c5ccnnc5)ccc43)cc2O1.

What is the InChIKey of 1-[2-[(2S,4R)-2-[(2,2-dimethyl-3H-1-benzofuran-6-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The InChIKey is HAWCJNPNNNWXOI-XXBNENTESA-N. The full InChI is InChI=1S/C29H28FN7O4/c1-29(2)12-17-3-5-20(11-24(17)41-29)34-28(40)23-10-19(30)14-36(23)25(38)15-37-22-6-4-16(18-7-8-32-33-13-18)9-21(22)26(35-37)27(31)39/h3-9,11,13,19,23H,10,12,14-15H2,1-2H3,(H2,31,39)(H,34,40)/t19-,23+/m1/s1.

What are the key properties of 1-[2-[(2S,4R)-2-[(2,2-dimethyl-3H-1-benzofuran-6-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

1-[2-[(2S,4R)-2-[(2,2-dimethyl-3H-1-benzofuran-6-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 557.59 g/mol, XLogP of 2.88, 6 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-[(2,2-dimethyl-3H-1-benzofuran-6-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118323625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).