1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide

C27H28FN5O4 — CID 143686646

About 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide

1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 143686646) has the molecular formula C27H28FN5O4 and a molecular weight of 505.55 g/mol. Its IUPAC name is 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide
• PubChem CID: 143686646
• Molecular Formula: C27H28FN5O4
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.21
• IUPAC Name: 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide
• SMILES: Cc1ccc(Nc2c(C(=O)NOCCO)n(Cc3cccc(C(=O)N(C)C)c3)c3ccncc23)c(F)c1
• InChI: InChI=1S/C27H28FN5O4/c1-17-7-8-22(21(28)13-17)30-24-20-15-29-10-9-23(20)33(25(24)26(35)31-37-12-11-34)16-18-5-4-6-19(14-18)27(36)32(2)3/h4-10,13-15,30,34H,11-12,16H2,1-3H3,(H,31,35)
• InChIKey: AOJYFQPORONMCA-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide?

The IUPAC name of 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide (CID 143686646) is 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide.

What is the SMILES notation for 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide?

The canonical SMILES for 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide is Cc1ccc(Nc2c(C(=O)NOCCO)n(Cc3cccc(C(=O)N(C)C)c3)c3ccncc23)c(F)c1.

What is the InChIKey of 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide?

The InChIKey is AOJYFQPORONMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4/c1-17-7-8-22(21(28)13-17)30-24-20-15-29-10-9-23(20)33(25(24)26(35)31-37-12-11-34)16-18-5-4-6-19(14-18)27(36)32(2)3/h4-10,13-15,30,34H,11-12,16H2,1-3H3,(H,31,35).

What are the key properties of 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide?

1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 505.55 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 143686646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).