N-[3-[[7-fluoro-4-[4-(2-methoxyethoxy)anilino]-1,1-dimethyl-3-oxo-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]phenyl]prop-2-enamide

C27H28FN5O4 — CID 146344605

About N-[3-[[7-fluoro-4-[4-(2-methoxyethoxy)anilino]-1,1-dimethyl-3-oxo-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]phenyl]prop-2-enamide

N-[3-[[7-fluoro-4-[4-(2-methoxyethoxy)anilino]-1,1-dimethyl-3-oxo-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]phenyl]prop-2-enamide (PubChem CID 146344605) has the molecular formula C27H28FN5O4 and a molecular weight of 505.55 g/mol. Its IUPAC name is N-[3-[[7-fluoro-4-[4-(2-methoxyethoxy)anilino]-1,1-dimethyl-3-oxo-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[7-fluoro-4-[4-(2-methoxyethoxy)anilino]-1,1-dimethyl-3-oxo-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 146344605
• Molecular Formula: C27H28FN5O4
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.21
• IUPAC Name: N-[3-[[7-fluoro-4-[4-(2-methoxyethoxy)anilino]-1,1-dimethyl-3-oxo-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)c3c(c2F)C(C)(C)NC3=O)c1
• InChI: InChI=1S/C27H28FN5O4/c1-5-20(34)29-17-7-6-8-18(15-17)31-25-23(28)22-21(26(35)33-27(22,2)3)24(32-25)30-16-9-11-19(12-10-16)37-14-13-36-4/h5-12,15H,1,13-14H2,2-4H3,(H,29,34)(H,33,35)(H2,30,31,32)
• InChIKey: ILQZUHJBPQMRAN-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 113.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[7-fluoro-4-[4-(2-methoxyethoxy)anilino]-1,1-dimethyl-3-oxo-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[7-fluoro-4-[4-(2-methoxyethoxy)anilino]-1,1-dimethyl-3-oxo-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]phenyl]prop-2-enamide (CID 146344605) is N-[3-[[7-fluoro-4-[4-(2-methoxyethoxy)anilino]-1,1-dimethyl-3-oxo-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[7-fluoro-4-[4-(2-methoxyethoxy)anilino]-1,1-dimethyl-3-oxo-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[7-fluoro-4-[4-(2-methoxyethoxy)anilino]-1,1-dimethyl-3-oxo-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)c3c(c2F)C(C)(C)NC3=O)c1.

What is the InChIKey of N-[3-[[7-fluoro-4-[4-(2-methoxyethoxy)anilino]-1,1-dimethyl-3-oxo-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]phenyl]prop-2-enamide?

The InChIKey is ILQZUHJBPQMRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4/c1-5-20(34)29-17-7-6-8-18(15-17)31-25-23(28)22-21(26(35)33-27(22,2)3)24(32-25)30-16-9-11-19(12-10-16)37-14-13-36-4/h5-12,15H,1,13-14H2,2-4H3,(H,29,34)(H,33,35)(H2,30,31,32).

What are the key properties of N-[3-[[7-fluoro-4-[4-(2-methoxyethoxy)anilino]-1,1-dimethyl-3-oxo-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]phenyl]prop-2-enamide?

N-[3-[[7-fluoro-4-[4-(2-methoxyethoxy)anilino]-1,1-dimethyl-3-oxo-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]phenyl]prop-2-enamide has a molecular weight of 505.55 g/mol, XLogP of 4.84, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[7-fluoro-4-[4-(2-methoxyethoxy)anilino]-1,1-dimethyl-3-oxo-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 146344605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).