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

C28H21BrClF2N7O3 — CID 126618640

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

5-bromo-1-[2-[(2S,4R)-2-[[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 126618640) has the molecular formula C28H21BrClF2N7O3 and a molecular weight of 656.88 g/mol. Its IUPAC name is 5-bromo-1-[2-[(2S,4R)-2-[[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-1-[2-[(2S,4R)-2-[[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 126618640
• Molecular Formula: C28H21BrClF2N7O3
• Molecular Weight: 656.88 g/mol
• Exact Mass: 655.05
• IUPAC Name: 5-bromo-1-[2-[(2S,4R)-2-[[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]cnc4c3Cl)c2F)c2ccc(Br)cc12
• InChI: InChI=1S/C28H21BrClF2N7O3/c29-13-4-7-20-17(8-13)25(27(33)41)37-39(20)11-22(40)38-10-14(31)9-21(38)28(42)36-18-3-1-2-16(24(18)32)15-5-6-19-26(23(15)30)35-12-34-19/h1-8,12,14,21H,9-11H2,(H2,33,41)(H,34,35)(H,36,42)/t14-,21+/m1/s1
• InChIKey: FSMXNYKXFBKXAY-SZNDQCEHSA-N
• XLogP: 4.81
• TPSA: 139.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.88
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-[(2S,4R)-2-[[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?

The IUPAC name of 5-bromo-1-[2-[(2S,4R)-2-[[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 126618640) is 5-bromo-1-[2-[(2S,4R)-2-[[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

What is the SMILES notation for 5-bromo-1-[2-[(2S,4R)-2-[[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?

The canonical SMILES for 5-bromo-1-[2-[(2S,4R)-2-[[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]cnc4c3Cl)c2F)c2ccc(Br)cc12.

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

The InChIKey is FSMXNYKXFBKXAY-SZNDQCEHSA-N. The full InChI is InChI=1S/C28H21BrClF2N7O3/c29-13-4-7-20-17(8-13)25(27(33)41)37-39(20)11-22(40)38-10-14(31)9-21(38)28(42)36-18-3-1-2-16(24(18)32)15-5-6-19-26(23(15)30)35-12-34-19/h1-8,12,14,21H,9-11H2,(H2,33,41)(H,34,35)(H,36,42)/t14-,21+/m1/s1.

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

5-bromo-1-[2-[(2S,4R)-2-[[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 656.88 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-[2-[(2S,4R)-2-[[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 126618640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).