N-[4-[4-amino-7-cyano-3-(3-fluoro-4-pyrimidin-2-yloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide

C28H20FN7O2 — CID 171617707

About N-[4-[4-amino-7-cyano-3-(3-fluoro-4-pyrimidin-2-yloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide

N-[4-[4-amino-7-cyano-3-(3-fluoro-4-pyrimidin-2-yloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide (PubChem CID 171617707) has the molecular formula C28H20FN7O2 and a molecular weight of 505.51 g/mol. Its IUPAC name is N-[4-[4-amino-7-cyano-3-(3-fluoro-4-pyrimidin-2-yloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-cyano-3-(3-fluoro-4-pyrimidin-2-yloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide
• PubChem CID: 171617707
• Molecular Formula: C28H20FN7O2
• Molecular Weight: 505.51 g/mol
• Exact Mass: 505.17
• IUPAC Name: N-[4-[4-amino-7-cyano-3-(3-fluoro-4-pyrimidin-2-yloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4ncccn4)c(F)c3)c3c(N)ncc(C#N)c3n2C)cc1
• InChI: InChI=1S/C28H20FN7O2/c1-3-22(37)35-19-8-5-16(6-9-19)25-23(24-26(36(25)2)18(14-30)15-34-27(24)31)17-7-10-21(20(29)13-17)38-28-32-11-4-12-33-28/h3-13,15H,1H2,2H3,(H2,31,34)(H,35,37)
• InChIKey: NAVYVDFAFANACX-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 131.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.51
LogP ≤ 5	5.21
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-pyrimidin-2-yloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-cyano-3-(3-fluoro-4-pyrimidin-2-yloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide (CID 171617707) is N-[4-[4-amino-7-cyano-3-(3-fluoro-4-pyrimidin-2-yloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-7-cyano-3-(3-fluoro-4-pyrimidin-2-yloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[4-amino-7-cyano-3-(3-fluoro-4-pyrimidin-2-yloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4ncccn4)c(F)c3)c3c(N)ncc(C#N)c3n2C)cc1.

What is the InChIKey of N-[4-[4-amino-7-cyano-3-(3-fluoro-4-pyrimidin-2-yloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide?

The InChIKey is NAVYVDFAFANACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN7O2/c1-3-22(37)35-19-8-5-16(6-9-19)25-23(24-26(36(25)2)18(14-30)15-34-27(24)31)17-7-10-21(20(29)13-17)38-28-32-11-4-12-33-28/h3-13,15H,1H2,2H3,(H2,31,34)(H,35,37).

What are the key properties of N-[4-[4-amino-7-cyano-3-(3-fluoro-4-pyrimidin-2-yloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide?

N-[4-[4-amino-7-cyano-3-(3-fluoro-4-pyrimidin-2-yloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide has a molecular weight of 505.51 g/mol, XLogP of 5.21, 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-pyrimidin-2-yloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 171617707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).