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

C32H33ClF2N6O3 — CID 163224625

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

3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoro-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 163224625) has the molecular formula C32H33ClF2N6O3 and a molecular weight of 623.10 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoro-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoro-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 163224625
• Molecular Formula: C32H33ClF2N6O3
• Molecular Weight: 623.10 g/mol
• Exact Mass: 622.23
• IUPAC Name: 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoro-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: COc1c(Cl)cccc1Nc1c(-c2ccncc2C#C[C@@]2(C)CC(F)(F)CN2C(=O)/C=C/CN(C)C)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C32H33ClF2N6O3/c1-31(18-32(34,35)19-41(31)25(42)9-6-16-40(2)3)13-10-20-17-36-14-11-21(20)27-28(26-23(38-27)12-15-37-30(26)43)39-24-8-5-7-22(33)29(24)44-4/h5-9,11,14,17,38-39H,12,15-16,18-19H2,1-4H3,(H,37,43)/b9-6+/t31-/m0/s1
• InChIKey: JJUBMOXUDZXEHI-YVIREVMBSA-N
• XLogP: 4.86
• TPSA: 102.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.10
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
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 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoro-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoro-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 163224625) is 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoro-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-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoro-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoro-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1c(Cl)cccc1Nc1c(-c2ccncc2C#C[C@@]2(C)CC(F)(F)CN2C(=O)/C=C/CN(C)C)[nH]c2c1C(=O)NCC2.

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

The InChIKey is JJUBMOXUDZXEHI-YVIREVMBSA-N. The full InChI is InChI=1S/C32H33ClF2N6O3/c1-31(18-32(34,35)19-41(31)25(42)9-6-16-40(2)3)13-10-20-17-36-14-11-21(20)27-28(26-23(38-27)12-15-37-30(26)43)39-24-8-5-7-22(33)29(24)44-4/h5-9,11,14,17,38-39H,12,15-16,18-19H2,1-4H3,(H,37,43)/b9-6+/t31-/m0/s1.

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

3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoro-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 623.10 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoro-2-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163224625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).