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

C32H23ClF2N8O3 — CID 118322900

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

1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (PubChem CID 118322900) has the molecular formula C32H23ClF2N8O3 and a molecular weight of 641.04 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-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-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
• PubChem CID: 118322900
• Molecular Formula: C32H23ClF2N8O3
• Molecular Weight: 641.04 g/mol
• Exact Mass: 640.15
• IUPAC Name: 1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-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(-c3ncccc3Cl)c2F)c2ccc(C#Cc3ncccn3)cc12
• InChI: InChI=1S/C32H23ClF2N8O3/c33-22-5-2-11-39-29(22)20-4-1-6-23(28(20)35)40-32(46)25-15-19(34)16-42(25)27(44)17-43-24-9-7-18(8-10-26-37-12-3-13-38-26)14-21(24)30(41-43)31(36)45/h1-7,9,11-14,19,25H,15-17H2,(H2,36,45)(H,40,46)/t19-,25+/m1/s1
• InChIKey: ZMSQLWZJNKWIOB-CLOONOSVSA-N
• XLogP: 3.76
• TPSA: 148.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.04
LogP ≤ 5	3.76
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-[[3-(3-chloro-2-pyridinyl)-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-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (CID 118322900) is 1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-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-chloro-2-pyridinyl)-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-chloro-2-pyridinyl)-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(-c3ncccc3Cl)c2F)c2ccc(C#Cc3ncccn3)cc12.

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

The InChIKey is ZMSQLWZJNKWIOB-CLOONOSVSA-N. The full InChI is InChI=1S/C32H23ClF2N8O3/c33-22-5-2-11-39-29(22)20-4-1-6-23(28(20)35)40-32(46)25-15-19(34)16-42(25)27(44)17-43-24-9-7-18(8-10-26-37-12-3-13-38-26)14-21(24)30(41-43)31(36)45/h1-7,9,11-14,19,25H,15-17H2,(H2,36,45)(H,40,46)/t19-,25+/m1/s1.

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

1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide has a molecular weight of 641.04 g/mol, XLogP of 3.76, 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-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide is sourced from PubChem (CID 118322900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).