6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]benzimidazole-5-carboxamide;6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide

C49H55Br2Cl2F2N11O5 — CID 162264932

About 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]benzimidazole-5-carboxamide;6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide

6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]benzimidazole-5-carboxamide;6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide (PubChem CID 162264932) has the molecular formula C49H55Br2Cl2F2N11O5 and a molecular weight of 1146.76 g/mol. Its IUPAC name is 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]benzimidazole-5-carboxamide;6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]benzimidazole-5-carboxamide;6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide
• PubChem CID: 162264932
• Molecular Formula: C49H55Br2Cl2F2N11O5
• Molecular Weight: 1146.76 g/mol
• Exact Mass: 1143.21
• IUPAC Name: 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]benzimidazole-5-carboxamide;6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide
• SMILES: CN1CCN(CCn2cnc3c(F)c(Nc4ccc(Br)cc4Cl)c(C(=O)NOCC4CC4)cc32)CC1.O=C(NOCC1CC1)c1cc2c(ncn2CCN2CCC(O)C2)c(F)c1Nc1ccc(Br)cc1Cl
• InChI: InChI=1S/C25H29BrClFN6O2.C24H26BrClFN5O3/c1-32-6-8-33(9-7-32)10-11-34-15-29-24-21(34)13-18(25(35)31-36-14-16-2-3-16)23(22(24)28)30-20-5-4-17(26)12-19(20)27;25-15-3-4-19(18(26)9-15)29-22-17(24(34)30-35-12-14-1-2-14)10-20-23(21(22)27)28-13-32(20)8-7-31-6-5-16(33)11-31/h4-5,12-13,15-16,30H,2-3,6-11,14H2,1H3,(H,31,35);3-4,9-10,13-14,16,29,33H,1-2,5-8,11-12H2,(H,30,34)
• InChIKey: ZZTSPBPMEGTHDX-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 166.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.76
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]benzimidazole-5-carboxamide;6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide?

The IUPAC name of 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]benzimidazole-5-carboxamide;6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide (CID 162264932) is 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]benzimidazole-5-carboxamide;6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]benzimidazole-5-carboxamide;6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide?

The canonical SMILES for 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]benzimidazole-5-carboxamide;6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide is CN1CCN(CCn2cnc3c(F)c(Nc4ccc(Br)cc4Cl)c(C(=O)NOCC4CC4)cc32)CC1.O=C(NOCC1CC1)c1cc2c(ncn2CCN2CCC(O)C2)c(F)c1Nc1ccc(Br)cc1Cl.

What is the InChIKey of 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]benzimidazole-5-carboxamide;6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide?

The InChIKey is ZZTSPBPMEGTHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrClFN6O2.C24H26BrClFN5O3/c1-32-6-8-33(9-7-32)10-11-34-15-29-24-21(34)13-18(25(35)31-36-14-16-2-3-16)23(22(24)28)30-20-5-4-17(26)12-19(20)27;25-15-3-4-19(18(26)9-15)29-22-17(24(34)30-35-12-14-1-2-14)10-20-23(21(22)27)28-13-32(20)8-7-31-6-5-16(33)11-31/h4-5,12-13,15-16,30H,2-3,6-11,14H2,1H3,(H,31,35);3-4,9-10,13-14,16,29,33H,1-2,5-8,11-12H2,(H,30,34).

What are the key properties of 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]benzimidazole-5-carboxamide;6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide?

6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]benzimidazole-5-carboxamide;6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide has a molecular weight of 1146.76 g/mol, XLogP of 9.13, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]benzimidazole-5-carboxamide;6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 162264932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).