ethyl 1-[(3-cyanophenyl)methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate

C25H21FN4O2 — CID 143686771

About ethyl 1-[(3-cyanophenyl)methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate

ethyl 1-[(3-cyanophenyl)methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate (PubChem CID 143686771) has the molecular formula C25H21FN4O2 and a molecular weight of 428.47 g/mol. Its IUPAC name is ethyl 1-[(3-cyanophenyl)methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(3-cyanophenyl)methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate
• PubChem CID: 143686771
• Molecular Formula: C25H21FN4O2
• Molecular Weight: 428.47 g/mol
• Exact Mass: 428.16
• IUPAC Name: ethyl 1-[(3-cyanophenyl)methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate
• SMILES: CCOC(=O)c1c(Nc2ccc(C)cc2F)c2cnccc2n1Cc1cccc(C#N)c1
• InChI: InChI=1S/C25H21FN4O2/c1-3-32-25(31)24-23(29-21-8-7-16(2)11-20(21)26)19-14-28-10-9-22(19)30(24)15-18-6-4-5-17(12-18)13-27/h4-12,14,29H,3,15H2,1-2H3
• InChIKey: ANQRGKWPFQFNHD-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.47
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-cyanophenyl)methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate?

The IUPAC name of ethyl 1-[(3-cyanophenyl)methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate (CID 143686771) is ethyl 1-[(3-cyanophenyl)methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 1-[(3-cyanophenyl)methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate?

The canonical SMILES for ethyl 1-[(3-cyanophenyl)methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate is CCOC(=O)c1c(Nc2ccc(C)cc2F)c2cnccc2n1Cc1cccc(C#N)c1.

What is the InChIKey of ethyl 1-[(3-cyanophenyl)methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate?

The InChIKey is ANQRGKWPFQFNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2/c1-3-32-25(31)24-23(29-21-8-7-16(2)11-20(21)26)19-14-28-10-9-22(19)30(24)15-18-6-4-5-17(12-18)13-27/h4-12,14,29H,3,15H2,1-2H3.

What are the key properties of ethyl 1-[(3-cyanophenyl)methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate?

ethyl 1-[(3-cyanophenyl)methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate has a molecular weight of 428.47 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(3-cyanophenyl)methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 143686771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).