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

C28H21ClFN7O2 — CID 171617681

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

N-[4-[4-amino-7-cyano-1-methyl-3-[4-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-fluoroprop-2-enamide (PubChem CID 171617681) has the molecular formula C28H21ClFN7O2 and a molecular weight of 541.97 g/mol. Its IUPAC name is N-[4-[4-amino-7-cyano-1-methyl-3-[4-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-fluoroprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-cyano-1-methyl-3-[4-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-fluoroprop-2-enamide
• PubChem CID: 171617681
• Molecular Formula: C28H21ClFN7O2
• Molecular Weight: 541.97 g/mol
• Exact Mass: 541.14
• IUPAC Name: N-[4-[4-amino-7-cyano-1-methyl-3-[4-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-fluoroprop-2-enamide
• SMILES: C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4ccn(C)n4)cc3)c3c(N)ncc(C#N)c3n2C)c(Cl)c1
• InChI: InChI=1S/C28H21ClFN7O2/c1-15(30)28(38)34-18-6-9-20(21(29)12-18)26-23(24-25(37(26)3)17(13-31)14-33-27(24)32)16-4-7-19(8-5-16)39-22-10-11-36(2)35-22/h4-12,14H,1H2,2-3H3,(H2,32,33)(H,34,38)
• InChIKey: FXCSZIAHXDYPSX-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 123.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.97
LogP ≤ 5	5.96
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-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-fluoroprop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-cyano-1-methyl-3-[4-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-fluoroprop-2-enamide (CID 171617681) is N-[4-[4-amino-7-cyano-1-methyl-3-[4-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-fluoroprop-2-enamide.

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

The canonical SMILES for N-[4-[4-amino-7-cyano-1-methyl-3-[4-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4ccn(C)n4)cc3)c3c(N)ncc(C#N)c3n2C)c(Cl)c1.

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

The InChIKey is FXCSZIAHXDYPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFN7O2/c1-15(30)28(38)34-18-6-9-20(21(29)12-18)26-23(24-25(37(26)3)17(13-31)14-33-27(24)32)16-4-7-19(8-5-16)39-22-10-11-36(2)35-22/h4-12,14H,1H2,2-3H3,(H2,32,33)(H,34,38).

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

N-[4-[4-amino-7-cyano-1-methyl-3-[4-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-fluoroprop-2-enamide has a molecular weight of 541.97 g/mol, XLogP of 5.96, 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-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 171617681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).