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

C27H20ClF2N7O3 — CID 118322904

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

1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (PubChem CID 118322904) has the molecular formula C27H20ClF2N7O3 and a molecular weight of 563.95 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(3-chloro-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-chloro-2-fluorophenyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
• PubChem CID: 118322904
• Molecular Formula: C27H20ClF2N7O3
• Molecular Weight: 563.95 g/mol
• Exact Mass: 563.13
• IUPAC Name: 1-[2-[(2S,4R)-2-[(3-chloro-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(Cl)c2F)c2ccc(C#Cc3ncccn3)cc12
• InChI: InChI=1S/C27H20ClF2N7O3/c28-18-3-1-4-19(24(18)30)34-27(40)21-12-16(29)13-36(21)23(38)14-37-20-7-5-15(6-8-22-32-9-2-10-33-22)11-17(20)25(35-37)26(31)39/h1-5,7,9-11,16,21H,12-14H2,(H2,31,39)(H,34,40)/t16-,21+/m1/s1
• InChIKey: KSJFELVWTHWWIE-IERDGZPVSA-N
• XLogP: 2.70
• TPSA: 136.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.95
LogP ≤ 5	2.70
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-chloro-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-chloro-2-fluorophenyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (CID 118322904) is 1-[2-[(2S,4R)-2-[(3-chloro-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-chloro-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-chloro-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(Cl)c2F)c2ccc(C#Cc3ncccn3)cc12.

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

The InChIKey is KSJFELVWTHWWIE-IERDGZPVSA-N. The full InChI is InChI=1S/C27H20ClF2N7O3/c28-18-3-1-4-19(24(18)30)34-27(40)21-12-16(29)13-36(21)23(38)14-37-20-7-5-15(6-8-22-32-9-2-10-33-22)11-17(20)25(35-37)26(31)39/h1-5,7,9-11,16,21H,12-14H2,(H2,31,39)(H,34,40)/t16-,21+/m1/s1.

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

1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide has a molecular weight of 563.95 g/mol, XLogP of 2.70, 5 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-chloro-2-fluorophenyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide is sourced from PubChem (CID 118322904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).