(E)-4-(dimethylamino)-N-[1-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]but-2-enamide

C31H33FN6O3 — CID 163224076

About (E)-4-(dimethylamino)-N-[1-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]but-2-enamide

(E)-4-(dimethylamino)-N-[1-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]but-2-enamide (PubChem CID 163224076) has the molecular formula C31H33FN6O3 and a molecular weight of 556.64 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[1-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[1-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]but-2-enamide
• PubChem CID: 163224076
• Molecular Formula: C31H33FN6O3
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.26
• IUPAC Name: (E)-4-(dimethylamino)-N-[1-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]but-2-enamide
• SMILES: COc1c(F)cccc1Nc1c(-c2ccncc2C#CC2(NC(=O)/C=C/CN(C)C)CCC2)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C31H33FN6O3/c1-38(2)18-5-9-25(39)37-31(13-6-14-31)15-10-20-19-33-16-11-21(20)27-28(26-23(35-27)12-17-34-30(26)40)36-24-8-4-7-22(32)29(24)41-3/h4-5,7-9,11,16,19,35-36H,6,12-14,17-18H2,1-3H3,(H,34,40)(H,37,39)/b9-5+
• InChIKey: GTHWGTSGOAOLES-WEVVVXLNSA-N
• XLogP: 3.76
• TPSA: 111.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[1-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]but-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[1-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]but-2-enamide (CID 163224076) is (E)-4-(dimethylamino)-N-[1-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]but-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[1-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]but-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[1-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]but-2-enamide is COc1c(F)cccc1Nc1c(-c2ccncc2C#CC2(NC(=O)/C=C/CN(C)C)CCC2)[nH]c2c1C(=O)NCC2.

What is the InChIKey of (E)-4-(dimethylamino)-N-[1-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]but-2-enamide?

The InChIKey is GTHWGTSGOAOLES-WEVVVXLNSA-N. The full InChI is InChI=1S/C31H33FN6O3/c1-38(2)18-5-9-25(39)37-31(13-6-14-31)15-10-20-19-33-16-11-21(20)27-28(26-23(35-27)12-17-34-30(26)40)36-24-8-4-7-22(32)29(24)41-3/h4-5,7-9,11,16,19,35-36H,6,12-14,17-18H2,1-3H3,(H,34,40)(H,37,39)/b9-5+.

What are the key properties of (E)-4-(dimethylamino)-N-[1-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]but-2-enamide?

(E)-4-(dimethylamino)-N-[1-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]but-2-enamide has a molecular weight of 556.64 g/mol, XLogP of 3.76, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[1-[2-[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclobutyl]but-2-enamide is sourced from PubChem (CID 163224076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).