4-[4-amino-7-cyano-2-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-N-cyclopropyl-2-methoxybenzamide

C30H27FN6O4 — CID 171617589

About 4-[4-amino-7-cyano-2-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-N-cyclopropyl-2-methoxybenzamide

4-[4-amino-7-cyano-2-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-N-cyclopropyl-2-methoxybenzamide (PubChem CID 171617589) has the molecular formula C30H27FN6O4 and a molecular weight of 554.58 g/mol. Its IUPAC name is 4-[4-amino-7-cyano-2-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-N-cyclopropyl-2-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[4-amino-7-cyano-2-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-N-cyclopropyl-2-methoxybenzamide
• PubChem CID: 171617589
• Molecular Formula: C30H27FN6O4
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.21
• IUPAC Name: 4-[4-amino-7-cyano-2-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-N-cyclopropyl-2-methoxybenzamide
• SMILES: C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NC4CC4)c(OC)c3)c3c(N)ncc(C#N)c3n2C)c(OC)c1
• InChI: InChI=1S/C30H27FN6O4/c1-15(31)29(38)36-19-8-10-20(23(12-19)41-4)27-24(25-26(37(27)2)17(13-32)14-34-28(25)33)16-5-9-21(22(11-16)40-3)30(39)35-18-6-7-18/h5,8-12,14,18H,1,6-7H2,2-4H3,(H2,33,34)(H,35,39)(H,36,38)
• InChIKey: OINLJVQQTDPPNF-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 144.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-cyano-2-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-N-cyclopropyl-2-methoxybenzamide?

The IUPAC name of 4-[4-amino-7-cyano-2-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-N-cyclopropyl-2-methoxybenzamide (CID 171617589) is 4-[4-amino-7-cyano-2-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-N-cyclopropyl-2-methoxybenzamide.

What is the SMILES notation for 4-[4-amino-7-cyano-2-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-N-cyclopropyl-2-methoxybenzamide?

The canonical SMILES for 4-[4-amino-7-cyano-2-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-N-cyclopropyl-2-methoxybenzamide is C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NC4CC4)c(OC)c3)c3c(N)ncc(C#N)c3n2C)c(OC)c1.

What is the InChIKey of 4-[4-amino-7-cyano-2-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-N-cyclopropyl-2-methoxybenzamide?

The InChIKey is OINLJVQQTDPPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O4/c1-15(31)29(38)36-19-8-10-20(23(12-19)41-4)27-24(25-26(37(27)2)17(13-32)14-34-28(25)33)16-5-9-21(22(11-16)40-3)30(39)35-18-6-7-18/h5,8-12,14,18H,1,6-7H2,2-4H3,(H2,33,34)(H,35,39)(H,36,38).

What are the key properties of 4-[4-amino-7-cyano-2-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-N-cyclopropyl-2-methoxybenzamide?

4-[4-amino-7-cyano-2-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-N-cyclopropyl-2-methoxybenzamide has a molecular weight of 554.58 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-7-cyano-2-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-N-cyclopropyl-2-methoxybenzamide is sourced from PubChem (CID 171617589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).