1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2R)-2-methyl-4-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]piperazin-1-yl]ethane-1,2-dione

C24H21F3N6O4 — CID 5495792

About 1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2R)-2-methyl-4-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]piperazin-1-yl]ethane-1,2-dione

1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2R)-2-methyl-4-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]piperazin-1-yl]ethane-1,2-dione (PubChem CID 5495792) has the molecular formula C24H21F3N6O4 and a molecular weight of 514.46 g/mol. Its IUPAC name is 1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2R)-2-methyl-4-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2R)-2-methyl-4-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 5495792
• Molecular Formula: C24H21F3N6O4
• Molecular Weight: 514.46 g/mol
• Exact Mass: 514.16
• IUPAC Name: 1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2R)-2-methyl-4-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]piperazin-1-yl]ethane-1,2-dione
• SMILES: COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccc(C5(C(F)(F)F)N=N5)cc4)C[C@H]3C)c12
• InChI: InChI=1S/C24H21F3N6O4/c1-13-12-32(21(35)14-3-5-15(6-4-14)23(30-31-23)24(25,26)27)9-10-33(13)22(36)19(34)16-11-29-20-18(16)17(37-2)7-8-28-20/h3-8,11,13H,9-10,12H2,1-2H3,(H,28,29)/t13-/m1/s1
• InChIKey: APGBAFQCIBMNCU-CYBMUJFWSA-N
• XLogP: 3.31
• TPSA: 120.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.46
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2R)-2-methyl-4-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]piperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2R)-2-methyl-4-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]piperazin-1-yl]ethane-1,2-dione (CID 5495792) is 1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2R)-2-methyl-4-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]piperazin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2R)-2-methyl-4-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]piperazin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2R)-2-methyl-4-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]piperazin-1-yl]ethane-1,2-dione is COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccc(C5(C(F)(F)F)N=N5)cc4)C[C@H]3C)c12.

What is the InChIKey of 1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2R)-2-methyl-4-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]piperazin-1-yl]ethane-1,2-dione?

The InChIKey is APGBAFQCIBMNCU-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H21F3N6O4/c1-13-12-32(21(35)14-3-5-15(6-4-14)23(30-31-23)24(25,26)27)9-10-33(13)22(36)19(34)16-11-29-20-18(16)17(37-2)7-8-28-20/h3-8,11,13H,9-10,12H2,1-2H3,(H,28,29)/t13-/m1/s1.

What are the key properties of 1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2R)-2-methyl-4-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]piperazin-1-yl]ethane-1,2-dione?

1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2R)-2-methyl-4-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]piperazin-1-yl]ethane-1,2-dione has a molecular weight of 514.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2R)-2-methyl-4-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 5495792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).