1-[(3R,4S)-4-[[5-[4-diazenyl-3-(3,3-difluoropropylamino)phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone

C23H26F4N8O2 — CID 176803888

About 1-[(3R,4S)-4-[[5-[4-diazenyl-3-(3,3-difluoropropylamino)phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone

1-[(3R,4S)-4-[[5-[4-diazenyl-3-(3,3-difluoropropylamino)phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone (PubChem CID 176803888) has the molecular formula C23H26F4N8O2 and a molecular weight of 522.51 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[5-[4-diazenyl-3-(3,3-difluoropropylamino)phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R,4S)-4-[[5-[4-diazenyl-3-(3,3-difluoropropylamino)phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone
• PubChem CID: 176803888
• Molecular Formula: C23H26F4N8O2
• Molecular Weight: 522.51 g/mol
• Exact Mass: 522.21
• IUPAC Name: 1-[(3R,4S)-4-[[5-[4-diazenyl-3-(3,3-difluoropropylamino)phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone
• SMILES: [H]/N=N/c1ccc(-c2c(F)cn3nc(N[C@H]4CCN(C(C)=O)C[C@H]4F)nc(OC)c23)cc1NCCC(F)F
• InChI: InChI=1S/C23H26F4N8O2/c1-12(36)34-8-6-16(14(24)10-34)30-23-31-22(37-2)21-20(15(25)11-35(21)33-23)13-3-4-17(32-28)18(9-13)29-7-5-19(26)27/h3-4,9,11,14,16,19,28-29H,5-8,10H2,1-2H3,(H,30,33)/b32-28+/t14-,16+/m1/s1
• InChIKey: JDOCZHYYAXTGGQ-IOKLJAOBSA-N
• XLogP: 4.64
• TPSA: 120.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-[[5-[4-diazenyl-3-(3,3-difluoropropylamino)phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone?

The IUPAC name of 1-[(3R,4S)-4-[[5-[4-diazenyl-3-(3,3-difluoropropylamino)phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone (CID 176803888) is 1-[(3R,4S)-4-[[5-[4-diazenyl-3-(3,3-difluoropropylamino)phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone.

What is the SMILES notation for 1-[(3R,4S)-4-[[5-[4-diazenyl-3-(3,3-difluoropropylamino)phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone?

The canonical SMILES for 1-[(3R,4S)-4-[[5-[4-diazenyl-3-(3,3-difluoropropylamino)phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone is [H]/N=N/c1ccc(-c2c(F)cn3nc(N[C@H]4CCN(C(C)=O)C[C@H]4F)nc(OC)c23)cc1NCCC(F)F.

What is the InChIKey of 1-[(3R,4S)-4-[[5-[4-diazenyl-3-(3,3-difluoropropylamino)phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone?

The InChIKey is JDOCZHYYAXTGGQ-IOKLJAOBSA-N. The full InChI is InChI=1S/C23H26F4N8O2/c1-12(36)34-8-6-16(14(24)10-34)30-23-31-22(37-2)21-20(15(25)11-35(21)33-23)13-3-4-17(32-28)18(9-13)29-7-5-19(26)27/h3-4,9,11,14,16,19,28-29H,5-8,10H2,1-2H3,(H,30,33)/b32-28+/t14-,16+/m1/s1.

What are the key properties of 1-[(3R,4S)-4-[[5-[4-diazenyl-3-(3,3-difluoropropylamino)phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone?

1-[(3R,4S)-4-[[5-[4-diazenyl-3-(3,3-difluoropropylamino)phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone has a molecular weight of 522.51 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-4-[[5-[4-diazenyl-3-(3,3-difluoropropylamino)phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone is sourced from PubChem (CID 176803888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).