1-[2-[(2S,4R)-2-[[6-(2-chlorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide

C32H24ClFN8O3 — CID 118322954

About 1-[2-[(2S,4R)-2-[[6-(2-chlorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide

1-[2-[(2S,4R)-2-[[6-(2-chlorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (PubChem CID 118322954) has the molecular formula C32H24ClFN8O3 and a molecular weight of 623.05 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[6-(2-chlorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(2S,4R)-2-[[6-(2-chlorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
• PubChem CID: 118322954
• Molecular Formula: C32H24ClFN8O3
• Molecular Weight: 623.05 g/mol
• Exact Mass: 622.16
• IUPAC Name: 1-[2-[(2S,4R)-2-[[6-(2-chlorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)n2)c2ccc(C#Cc3ncccn3)cc12
• InChI: InChI=1S/C32H24ClFN8O3/c33-23-6-2-1-5-21(23)24-7-3-8-28(38-24)39-32(45)26-16-20(34)17-41(26)29(43)18-42-25-11-9-19(10-12-27-36-13-4-14-37-27)15-22(25)30(40-42)31(35)44/h1-9,11,13-15,20,26H,16-18H2,(H2,35,44)(H,38,39,45)/t20-,26+/m1/s1
• InChIKey: NJXNLTUKQTWENR-IBVKSMDESA-N
• XLogP: 3.62
• TPSA: 148.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.05
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[6-(2-chlorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?

The IUPAC name of 1-[2-[(2S,4R)-2-[[6-(2-chlorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (CID 118322954) is 1-[2-[(2S,4R)-2-[[6-(2-chlorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(2S,4R)-2-[[6-(2-chlorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?

The canonical SMILES for 1-[2-[(2S,4R)-2-[[6-(2-chlorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)n2)c2ccc(C#Cc3ncccn3)cc12.

What is the InChIKey of 1-[2-[(2S,4R)-2-[[6-(2-chlorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?

The InChIKey is NJXNLTUKQTWENR-IBVKSMDESA-N. The full InChI is InChI=1S/C32H24ClFN8O3/c33-23-6-2-1-5-21(23)24-7-3-8-28(38-24)39-32(45)26-16-20(34)17-41(26)29(43)18-42-25-11-9-19(10-12-27-36-13-4-14-37-27)15-22(25)30(40-42)31(35)44/h1-9,11,13-15,20,26H,16-18H2,(H2,35,44)(H,38,39,45)/t20-,26+/m1/s1.

What are the key properties of 1-[2-[(2S,4R)-2-[[6-(2-chlorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?

1-[2-[(2S,4R)-2-[[6-(2-chlorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide has a molecular weight of 623.05 g/mol, XLogP of 3.62, 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-[[6-(2-chlorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide is sourced from PubChem (CID 118322954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).