N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide

C29H21F2N7O2 — CID 171617743

About N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide

N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide (PubChem CID 171617743) has the molecular formula C29H21F2N7O2 and a molecular weight of 537.53 g/mol. Its IUPAC name is N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide
• PubChem CID: 171617743
• Molecular Formula: C29H21F2N7O2
• Molecular Weight: 537.53 g/mol
• Exact Mass: 537.17
• IUPAC Name: N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide
• SMILES: C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c3c(N)ncc(C#N)c3n2C)c(F)c1
• InChI: InChI=1S/C29H21F2N7O2/c1-15-10-11-34-29(36-15)40-20-7-4-17(5-8-20)23-24-25(18(13-32)14-35-27(24)33)38(3)26(23)21-9-6-19(12-22(21)31)37-28(39)16(2)30/h4-12,14H,2H2,1,3H3,(H2,33,35)(H,37,39)
• InChIKey: LJPVESVWBLZZHL-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 131.74 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	537.53
LogP ≤ 5	5.81
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-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide (CID 171617743) is N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c3c(N)ncc(C#N)c3n2C)c(F)c1.

What is the InChIKey of N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide?

The InChIKey is LJPVESVWBLZZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N7O2/c1-15-10-11-34-29(36-15)40-20-7-4-17(5-8-20)23-24-25(18(13-32)14-35-27(24)33)38(3)26(23)21-9-6-19(12-22(21)31)37-28(39)16(2)30/h4-12,14H,2H2,1,3H3,(H2,33,35)(H,37,39).

What are the key properties of N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide?

N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide has a molecular weight of 537.53 g/mol, XLogP of 5.81, 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-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 171617743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).