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

C30H28ClFN8O4 — CID 118323628

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

1-[2-[(2S,4R)-2-[[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118323628) has the molecular formula C30H28ClFN8O4 and a molecular weight of 619.06 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(2S,4R)-2-[[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• PubChem CID: 118323628
• Molecular Formula: C30H28ClFN8O4
• Molecular Weight: 619.06 g/mol
• Exact Mass: 618.19
• IUPAC Name: 1-[2-[(2S,4R)-2-[[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]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)NC2CCCN(c3ccccc3Cl)C2=O)c2ccc(-c3ccnnc3)cc12
• InChI: InChI=1S/C30H28ClFN8O4/c31-21-4-1-2-6-24(21)38-11-3-5-22(30(38)44)36-29(43)25-13-19(32)15-39(25)26(41)16-40-23-8-7-17(18-9-10-34-35-14-18)12-20(23)27(37-40)28(33)42/h1-2,4,6-10,12,14,19,22,25H,3,5,11,13,15-16H2,(H2,33,42)(H,36,43)/t19-,22?,25+/m1/s1
• InChIKey: HMCWLTLTHIKDHQ-CGPDNSSVSA-N
• XLogP: 2.50
• TPSA: 156.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.06
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(2S,4R)-2-[[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118323628) is 1-[2-[(2S,4R)-2-[[1-(2-chlorophenyl)-2-oxopiperidin-3-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-[[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The canonical SMILES for 1-[2-[(2S,4R)-2-[[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]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)NC2CCCN(c3ccccc3Cl)C2=O)c2ccc(-c3ccnnc3)cc12.

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

The InChIKey is HMCWLTLTHIKDHQ-CGPDNSSVSA-N. The full InChI is InChI=1S/C30H28ClFN8O4/c31-21-4-1-2-6-24(21)38-11-3-5-22(30(38)44)36-29(43)25-13-19(32)15-39(25)26(41)16-40-23-8-7-17(18-9-10-34-35-14-18)12-20(23)27(37-40)28(33)42/h1-2,4,6-10,12,14,19,22,25H,3,5,11,13,15-16H2,(H2,33,42)(H,36,43)/t19-,22?,25+/m1/s1.

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

1-[2-[(2S,4R)-2-[[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 619.06 g/mol, XLogP of 2.50, 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-[[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118323628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).