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

C31H33ClN6O3 — CID 163224006

About 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-2-methyl-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-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)-2-methyl-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 163224006) has the molecular formula C31H33ClN6O3 and a molecular weight of 573.10 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-2-methyl-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-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)-2-methyl-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 163224006
• Molecular Formula: C31H33ClN6O3
• Molecular Weight: 573.10 g/mol
• Exact Mass: 572.23
• IUPAC Name: 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-2-methyl-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: CNC/C=C/C(=O)N1CCC[C@]1(C)C#Cc1cnccc1-c1[nH]c2c(c1Nc1cccc(Cl)c1OC)C(=O)NCC2
• InChI: InChI=1S/C31H33ClN6O3/c1-31(13-6-18-38(31)25(39)9-5-15-33-2)14-10-20-19-34-16-11-21(20)27-28(26-23(36-27)12-17-35-30(26)40)37-24-8-4-7-22(32)29(24)41-3/h4-5,7-9,11,16,19,33,36-37H,6,12-13,15,17-18H2,1-3H3,(H,35,40)/b9-5+/t31-/m1/s1
• InChIKey: BNBUFHFFXMIOKA-YQZOYCRPSA-N
• XLogP: 4.28
• TPSA: 111.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.10
LogP ≤ 5	4.28
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 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-2-methyl-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-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)-2-methyl-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 163224006) is 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-2-methyl-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-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)-2-methyl-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-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)-2-methyl-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is CNC/C=C/C(=O)N1CCC[C@]1(C)C#Cc1cnccc1-c1[nH]c2c(c1Nc1cccc(Cl)c1OC)C(=O)NCC2.

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

The InChIKey is BNBUFHFFXMIOKA-YQZOYCRPSA-N. The full InChI is InChI=1S/C31H33ClN6O3/c1-31(13-6-18-38(31)25(39)9-5-15-33-2)14-10-20-19-34-16-11-21(20)27-28(26-23(36-27)12-17-35-30(26)40)37-24-8-4-7-22(32)29(24)41-3/h4-5,7-9,11,16,19,33,36-37H,6,12-13,15,17-18H2,1-3H3,(H,35,40)/b9-5+/t31-/m1/s1.

What are the key properties of 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-2-methyl-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-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)-2-methyl-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 573.10 g/mol, XLogP of 4.28, 7 rotatable bonds, 4 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)-2-methyl-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163224006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).