2-[3-[2-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-methylmorpholin-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C32H35FN6O4 — CID 163224792

About 2-[3-[2-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-methylmorpholin-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-[3-[2-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-methylmorpholin-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 163224792) has the molecular formula C32H35FN6O4 and a molecular weight of 586.67 g/mol. Its IUPAC name is 2-[3-[2-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-methylmorpholin-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 2-[3-[2-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-methylmorpholin-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 163224792
• Molecular Formula: C32H35FN6O4
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.27
• IUPAC Name: 2-[3-[2-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-methylmorpholin-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: COc1c(F)cccc1Nc1c(-c2ccncc2C#C[C@]2(C)COCCN2C(=O)/C=C/CN(C)C)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C32H35FN6O4/c1-32(20-43-18-17-39(32)26(40)9-6-16-38(2)3)13-10-21-19-34-14-11-22(21)28-29(27-24(36-28)12-15-35-31(27)41)37-25-8-5-7-23(33)30(25)42-4/h5-9,11,14,19,36-37H,12,15-18,20H2,1-4H3,(H,35,41)/b9-6+/t32-/m1/s1
• InChIKey: ONTOCZRQRQWABZ-OZRSBTLZSA-N
• XLogP: 3.34
• TPSA: 111.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.67
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 2-[3-[2-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-methylmorpholin-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 2-[3-[2-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-methylmorpholin-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 163224792) is 2-[3-[2-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-methylmorpholin-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 2-[3-[2-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-methylmorpholin-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 2-[3-[2-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-methylmorpholin-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1c(F)cccc1Nc1c(-c2ccncc2C#C[C@]2(C)COCCN2C(=O)/C=C/CN(C)C)[nH]c2c1C(=O)NCC2.

What is the InChIKey of 2-[3-[2-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-methylmorpholin-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is ONTOCZRQRQWABZ-OZRSBTLZSA-N. The full InChI is InChI=1S/C32H35FN6O4/c1-32(20-43-18-17-39(32)26(40)9-6-16-38(2)3)13-10-21-19-34-14-11-22(21)28-29(27-24(36-28)12-15-35-31(27)41)37-25-8-5-7-23(33)30(25)42-4/h5-9,11,14,19,36-37H,12,15-18,20H2,1-4H3,(H,35,41)/b9-6+/t32-/m1/s1.

What are the key properties of 2-[3-[2-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-methylmorpholin-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

2-[3-[2-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-methylmorpholin-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 586.67 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-methylmorpholin-3-yl]ethynyl]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163224792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).