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

C34H37FN6O4 — CID 163224564

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

3-(3-fluoro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(3-methoxyazetidin-1-yl)but-2-enoyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 163224564) has the molecular formula C34H37FN6O4 and a molecular weight of 612.71 g/mol. Its IUPAC name is 3-(3-fluoro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(3-methoxyazetidin-1-yl)but-2-enoyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 3-(3-fluoro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(3-methoxyazetidin-1-yl)but-2-enoyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 163224564
• Molecular Formula: C34H37FN6O4
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.29
• IUPAC Name: 3-(3-fluoro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(3-methoxyazetidin-1-yl)but-2-enoyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: COc1c(F)cccc1Nc1c(-c2ccncc2C#C[C@@]2(C)CCCN2C(=O)/C=C/CN2CC(OC)C2)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C34H37FN6O4/c1-34(13-6-18-41(34)28(42)9-5-17-40-20-23(21-40)44-2)14-10-22-19-36-15-11-24(22)30-31(29-26(38-30)12-16-37-33(29)43)39-27-8-4-7-25(35)32(27)45-3/h4-5,7-9,11,15,19,23,38-39H,6,12-13,16-18,20-21H2,1-3H3,(H,37,43)/b9-5+/t34-/m1/s1
• InChIKey: BWDADJBMAIOOEW-CIUKAMRJSA-N
• XLogP: 3.87
• TPSA: 111.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	3.87
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 3-(3-fluoro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(3-methoxyazetidin-1-yl)but-2-enoyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 3-(3-fluoro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(3-methoxyazetidin-1-yl)but-2-enoyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 163224564) is 3-(3-fluoro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(3-methoxyazetidin-1-yl)but-2-enoyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

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

The canonical SMILES for 3-(3-fluoro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(3-methoxyazetidin-1-yl)but-2-enoyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1c(F)cccc1Nc1c(-c2ccncc2C#C[C@@]2(C)CCCN2C(=O)/C=C/CN2CC(OC)C2)[nH]c2c1C(=O)NCC2.

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

The InChIKey is BWDADJBMAIOOEW-CIUKAMRJSA-N. The full InChI is InChI=1S/C34H37FN6O4/c1-34(13-6-18-41(34)28(42)9-5-17-40-20-23(21-40)44-2)14-10-22-19-36-15-11-24(22)30-31(29-26(38-30)12-16-37-33(29)43)39-27-8-4-7-25(35)32(27)45-3/h4-5,7-9,11,15,19,23,38-39H,6,12-13,16-18,20-21H2,1-3H3,(H,37,43)/b9-5+/t34-/m1/s1.

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

3-(3-fluoro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(3-methoxyazetidin-1-yl)but-2-enoyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 612.71 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluoro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(3-methoxyazetidin-1-yl)but-2-enoyl]-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163224564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).