N-[4-[4-amino-7-cyano-3-[3-fluoro-4-(1-methylpyrazol-3-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide

C29H23F2N7O2 — CID 171853178

About N-[4-[4-amino-7-cyano-3-[3-fluoro-4-(1-methylpyrazol-3-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide

N-[4-[4-amino-7-cyano-3-[3-fluoro-4-(1-methylpyrazol-3-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide (PubChem CID 171853178) has the molecular formula C29H23F2N7O2 and a molecular weight of 539.55 g/mol. Its IUPAC name is N-[4-[4-amino-7-cyano-3-[3-fluoro-4-(1-methylpyrazol-3-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-cyano-3-[3-fluoro-4-(1-methylpyrazol-3-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide
• PubChem CID: 171853178
• Molecular Formula: C29H23F2N7O2
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.19
• IUPAC Name: N-[4-[4-amino-7-cyano-3-[3-fluoro-4-(1-methylpyrazol-3-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4ccn(C)n4)c(F)c3)c3c(N)ncc(C#N)c3n2C)c(F)c1
• InChI: InChI=1S/C29H23F2N7O2/c1-15(2)29(39)35-18-6-7-19(20(30)12-18)27-24(25-26(38(27)4)17(13-32)14-34-28(25)33)16-5-8-22(21(31)11-16)40-23-9-10-37(3)36-23/h5-12,14H,1H2,2-4H3,(H2,33,34)(H,35,39)
• InChIKey: LOCNXSBLVOMSGK-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 123.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
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 N-[4-[4-amino-7-cyano-3-[3-fluoro-4-(1-methylpyrazol-3-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-cyano-3-[3-fluoro-4-(1-methylpyrazol-3-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide (CID 171853178) is N-[4-[4-amino-7-cyano-3-[3-fluoro-4-(1-methylpyrazol-3-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-7-cyano-3-[3-fluoro-4-(1-methylpyrazol-3-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-7-cyano-3-[3-fluoro-4-(1-methylpyrazol-3-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4ccn(C)n4)c(F)c3)c3c(N)ncc(C#N)c3n2C)c(F)c1.

What is the InChIKey of N-[4-[4-amino-7-cyano-3-[3-fluoro-4-(1-methylpyrazol-3-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide?

The InChIKey is LOCNXSBLVOMSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N7O2/c1-15(2)29(39)35-18-6-7-19(20(30)12-18)27-24(25-26(38(27)4)17(13-32)14-34-28(25)33)16-5-8-22(21(31)11-16)40-23-9-10-37(3)36-23/h5-12,14H,1H2,2-4H3,(H2,33,34)(H,35,39).

What are the key properties of N-[4-[4-amino-7-cyano-3-[3-fluoro-4-(1-methylpyrazol-3-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-7-cyano-3-[3-fluoro-4-(1-methylpyrazol-3-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide has a molecular weight of 539.55 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-cyano-3-[3-fluoro-4-(1-methylpyrazol-3-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 171853178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).