2-[3-[(1-but-2-ynoylazetidin-2-yl)methoxy]-4-pyridinyl]-3-(3-chloro-2-ethylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C28H28ClN5O3 — CID 163223584

About 2-[3-[(1-but-2-ynoylazetidin-2-yl)methoxy]-4-pyridinyl]-3-(3-chloro-2-ethylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-[3-[(1-but-2-ynoylazetidin-2-yl)methoxy]-4-pyridinyl]-3-(3-chloro-2-ethylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 163223584) has the molecular formula C28H28ClN5O3 and a molecular weight of 518.02 g/mol. Its IUPAC name is 2-[3-[(1-but-2-ynoylazetidin-2-yl)methoxy]-4-pyridinyl]-3-(3-chloro-2-ethylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 2-[3-[(1-but-2-ynoylazetidin-2-yl)methoxy]-4-pyridinyl]-3-(3-chloro-2-ethylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 163223584
• Molecular Formula: C28H28ClN5O3
• Molecular Weight: 518.02 g/mol
• Exact Mass: 517.19
• IUPAC Name: 2-[3-[(1-but-2-ynoylazetidin-2-yl)methoxy]-4-pyridinyl]-3-(3-chloro-2-ethylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: CC#CC(=O)N1CCC1COc1cnccc1-c1[nH]c2c(c1Nc1cccc(Cl)c1CC)C(=O)NCC2
• InChI: InChI=1S/C28H28ClN5O3/c1-3-6-24(35)34-14-11-17(34)16-37-23-15-30-12-9-19(23)26-27(25-22(33-26)10-13-31-28(25)36)32-21-8-5-7-20(29)18(21)4-2/h5,7-9,12,15,17,32-33H,4,10-11,13-14,16H2,1-2H3,(H,31,36)
• InChIKey: IEMGEGJHMXXAHM-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.02
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-but-2-ynoylazetidin-2-yl)methoxy]-4-pyridinyl]-3-(3-chloro-2-ethylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 2-[3-[(1-but-2-ynoylazetidin-2-yl)methoxy]-4-pyridinyl]-3-(3-chloro-2-ethylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 163223584) is 2-[3-[(1-but-2-ynoylazetidin-2-yl)methoxy]-4-pyridinyl]-3-(3-chloro-2-ethylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 2-[3-[(1-but-2-ynoylazetidin-2-yl)methoxy]-4-pyridinyl]-3-(3-chloro-2-ethylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 2-[3-[(1-but-2-ynoylazetidin-2-yl)methoxy]-4-pyridinyl]-3-(3-chloro-2-ethylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is CC#CC(=O)N1CCC1COc1cnccc1-c1[nH]c2c(c1Nc1cccc(Cl)c1CC)C(=O)NCC2.

What is the InChIKey of 2-[3-[(1-but-2-ynoylazetidin-2-yl)methoxy]-4-pyridinyl]-3-(3-chloro-2-ethylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is IEMGEGJHMXXAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O3/c1-3-6-24(35)34-14-11-17(34)16-37-23-15-30-12-9-19(23)26-27(25-22(33-26)10-13-31-28(25)36)32-21-8-5-7-20(29)18(21)4-2/h5,7-9,12,15,17,32-33H,4,10-11,13-14,16H2,1-2H3,(H,31,36).

What are the key properties of 2-[3-[(1-but-2-ynoylazetidin-2-yl)methoxy]-4-pyridinyl]-3-(3-chloro-2-ethylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

2-[3-[(1-but-2-ynoylazetidin-2-yl)methoxy]-4-pyridinyl]-3-(3-chloro-2-ethylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 518.02 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1-but-2-ynoylazetidin-2-yl)methoxy]-4-pyridinyl]-3-(3-chloro-2-ethylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163223584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).