N-(3,3-dimethylbutan-2-yl)-2-[5-[(4-fluorophenyl)methyl-methylcarbamoyl]thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide

C27H31FN5O2S+ — CID 123618895

About N-(3,3-dimethylbutan-2-yl)-2-[5-[(4-fluorophenyl)methyl-methylcarbamoyl]thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide

N-(3,3-dimethylbutan-2-yl)-2-[5-[(4-fluorophenyl)methyl-methylcarbamoyl]thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide (PubChem CID 123618895) has the molecular formula C27H31FN5O2S+ and a molecular weight of 508.64 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-2-[5-[(4-fluorophenyl)methyl-methylcarbamoyl]thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide.

Molecular Properties

• Compound Name: N-(3,3-dimethylbutan-2-yl)-2-[5-[(4-fluorophenyl)methyl-methylcarbamoyl]thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide
• PubChem CID: 123618895
• Molecular Formula: C27H31FN5O2S+
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.22
• IUPAC Name: N-(3,3-dimethylbutan-2-yl)-2-[5-[(4-fluorophenyl)methyl-methylcarbamoyl]thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide
• SMILES: CC(NC(=O)c1c[nH]c2ncc(-c3ccc(C(=O)N(C)Cc4ccc(F)cc4)s3)[n+](C)c12)C(C)(C)C
• InChI: InChI=1S/C27H30FN5O2S/c1-16(27(2,3)4)31-25(34)19-13-29-24-23(19)33(6)20(14-30-24)21-11-12-22(36-21)26(35)32(5)15-17-7-9-18(28)10-8-17/h7-14,16H,15H2,1-6H3,(H,31,34)/p+1
• InChIKey: ADMYVVPPBSYPAB-UHFFFAOYSA-O
• XLogP: 4.69
• TPSA: 81.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-2-[5-[(4-fluorophenyl)methyl-methylcarbamoyl]thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide?

The IUPAC name of N-(3,3-dimethylbutan-2-yl)-2-[5-[(4-fluorophenyl)methyl-methylcarbamoyl]thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide (CID 123618895) is N-(3,3-dimethylbutan-2-yl)-2-[5-[(4-fluorophenyl)methyl-methylcarbamoyl]thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide.

What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-2-[5-[(4-fluorophenyl)methyl-methylcarbamoyl]thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide?

The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-2-[5-[(4-fluorophenyl)methyl-methylcarbamoyl]thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide is CC(NC(=O)c1c[nH]c2ncc(-c3ccc(C(=O)N(C)Cc4ccc(F)cc4)s3)[n+](C)c12)C(C)(C)C.

What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-2-[5-[(4-fluorophenyl)methyl-methylcarbamoyl]thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide?

The InChIKey is ADMYVVPPBSYPAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30FN5O2S/c1-16(27(2,3)4)31-25(34)19-13-29-24-23(19)33(6)20(14-30-24)21-11-12-22(36-21)26(35)32(5)15-17-7-9-18(28)10-8-17/h7-14,16H,15H2,1-6H3,(H,31,34)/p+1.

What are the key properties of N-(3,3-dimethylbutan-2-yl)-2-[5-[(4-fluorophenyl)methyl-methylcarbamoyl]thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide?

N-(3,3-dimethylbutan-2-yl)-2-[5-[(4-fluorophenyl)methyl-methylcarbamoyl]thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide has a molecular weight of 508.64 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-dimethylbutan-2-yl)-2-[5-[(4-fluorophenyl)methyl-methylcarbamoyl]thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide is sourced from PubChem (CID 123618895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).