1-[2-[(2S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide

C24H20BrFN8O3 — CID 146402550

About 1-[2-[(2S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide

1-[2-[(2S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide (PubChem CID 146402550) has the molecular formula C24H20BrFN8O3 and a molecular weight of 567.38 g/mol. Its IUPAC name is 1-[2-[(2S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(2S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide
• PubChem CID: 146402550
• Molecular Formula: C24H20BrFN8O3
• Molecular Weight: 567.38 g/mol
• Exact Mass: 566.08
• IUPAC Name: 1-[2-[(2S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2CC(F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cncnc3)cc12
• InChI: InChI=1S/C24H20BrFN8O3/c25-19-2-1-3-20(30-19)31-24(37)18-7-15(26)10-33(18)21(35)11-34-17-5-4-13(14-8-28-12-29-9-14)6-16(17)22(32-34)23(27)36/h1-6,8-9,12,15,18H,7,10-11H2,(H2,27,36)(H,30,31,37)/t15?,18-/m0/s1
• InChIKey: NGYKWUPOYMWBHQ-PKHIMPSTSA-N
• XLogP: 2.33
• TPSA: 148.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.38
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide?

The IUPAC name of 1-[2-[(2S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide (CID 146402550) is 1-[2-[(2S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(2S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide?

The canonical SMILES for 1-[2-[(2S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2CC(F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cncnc3)cc12.

What is the InChIKey of 1-[2-[(2S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide?

The InChIKey is NGYKWUPOYMWBHQ-PKHIMPSTSA-N. The full InChI is InChI=1S/C24H20BrFN8O3/c25-19-2-1-3-20(30-19)31-24(37)18-7-15(26)10-33(18)21(35)11-34-17-5-4-13(14-8-28-12-29-9-14)6-16(17)22(32-34)23(27)36/h1-6,8-9,12,15,18H,7,10-11H2,(H2,27,36)(H,30,31,37)/t15?,18-/m0/s1.

What are the key properties of 1-[2-[(2S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide?

1-[2-[(2S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide has a molecular weight of 567.38 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide is sourced from PubChem (CID 146402550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).