4-[[5-[4-diazenyl-3-[[(2S)-2-fluoropropyl]amino]phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol

C23H29F2N7O2 — CID 177156778

About 4-[[5-[4-diazenyl-3-[[(2S)-2-fluoropropyl]amino]phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol

4-[[5-[4-diazenyl-3-[[(2S)-2-fluoropropyl]amino]phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol (PubChem CID 177156778) has the molecular formula C23H29F2N7O2 and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-[[5-[4-diazenyl-3-[[(2S)-2-fluoropropyl]amino]phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[5-[4-diazenyl-3-[[(2S)-2-fluoropropyl]amino]phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
• PubChem CID: 177156778
• Molecular Formula: C23H29F2N7O2
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.24
• IUPAC Name: 4-[[5-[4-diazenyl-3-[[(2S)-2-fluoropropyl]amino]phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
• SMILES: [H]/N=N/c1ccc(-c2c(F)cn3nc(NC4CCC(C)(O)CC4)nc(OC)c23)cc1NC[C@H](C)F
• InChI: InChI=1S/C23H29F2N7O2/c1-13(24)11-27-18-10-14(4-5-17(18)30-26)19-16(25)12-32-20(19)21(34-3)29-22(31-32)28-15-6-8-23(2,33)9-7-15/h4-5,10,12-13,15,26-27,33H,6-9,11H2,1-3H3,(H,28,31)/b30-26+/t13-,15?,23?/m0/s1
• InChIKey: FFOPLZAIYFZGMB-JOHURENGSA-N
• XLogP: 5.08
• TPSA: 119.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
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 4-[[5-[4-diazenyl-3-[[(2S)-2-fluoropropyl]amino]phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?

The IUPAC name of 4-[[5-[4-diazenyl-3-[[(2S)-2-fluoropropyl]amino]phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol (CID 177156778) is 4-[[5-[4-diazenyl-3-[[(2S)-2-fluoropropyl]amino]phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol.

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

The canonical SMILES for 4-[[5-[4-diazenyl-3-[[(2S)-2-fluoropropyl]amino]phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol is [H]/N=N/c1ccc(-c2c(F)cn3nc(NC4CCC(C)(O)CC4)nc(OC)c23)cc1NC[C@H](C)F.

What is the InChIKey of 4-[[5-[4-diazenyl-3-[[(2S)-2-fluoropropyl]amino]phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?

The InChIKey is FFOPLZAIYFZGMB-JOHURENGSA-N. The full InChI is InChI=1S/C23H29F2N7O2/c1-13(24)11-27-18-10-14(4-5-17(18)30-26)19-16(25)12-32-20(19)21(34-3)29-22(31-32)28-15-6-8-23(2,33)9-7-15/h4-5,10,12-13,15,26-27,33H,6-9,11H2,1-3H3,(H,28,31)/b30-26+/t13-,15?,23?/m0/s1.

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

4-[[5-[4-diazenyl-3-[[(2S)-2-fluoropropyl]amino]phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 473.53 g/mol, XLogP of 5.08, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[4-diazenyl-3-[[(2S)-2-fluoropropyl]amino]phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 177156778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).