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

C33H24ClF2N7O3 — CID 118322975

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

1-[2-[(2S,4R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (PubChem CID 118322975) has the molecular formula C33H24ClF2N7O3 and a molecular weight of 640.05 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(2S,4R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
• PubChem CID: 118322975
• Molecular Formula: C33H24ClF2N7O3
• Molecular Weight: 640.05 g/mol
• Exact Mass: 639.16
• IUPAC Name: 1-[2-[(2S,4R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]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(-c3cccc(Cl)c3)c2F)c2ccc(C#Cc3ncccn3)cc12
• InChI: InChI=1S/C33H24ClF2N7O3/c34-21-5-1-4-20(15-21)23-6-2-7-25(30(23)36)40-33(46)27-16-22(35)17-42(27)29(44)18-43-26-10-8-19(9-11-28-38-12-3-13-39-28)14-24(26)31(41-43)32(37)45/h1-8,10,12-15,22,27H,16-18H2,(H2,37,45)(H,40,46)/t22-,27+/m1/s1
• InChIKey: JVGPHXDFOGQQLO-AMGIVPHBSA-N
• XLogP: 4.36
• TPSA: 136.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.05
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[3-(3-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?

The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (CID 118322975) is 1-[2-[(2S,4R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]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-[[3-(3-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?

The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]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(-c3cccc(Cl)c3)c2F)c2ccc(C#Cc3ncccn3)cc12.

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

The InChIKey is JVGPHXDFOGQQLO-AMGIVPHBSA-N. The full InChI is InChI=1S/C33H24ClF2N7O3/c34-21-5-1-4-20(15-21)23-6-2-7-25(30(23)36)40-33(46)27-16-22(35)17-42(27)29(44)18-43-26-10-8-19(9-11-28-38-12-3-13-39-28)14-24(26)31(41-43)32(37)45/h1-8,10,12-15,22,27H,16-18H2,(H2,37,45)(H,40,46)/t22-,27+/m1/s1.

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

1-[2-[(2S,4R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide has a molecular weight of 640.05 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S,4R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide is sourced from PubChem (CID 118322975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).