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

C22H27F2N7O2 — CID 170657296

IUPAC4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
SMILES[H]/N=N/c1ccc(-c2ccn3nc(NC4CCC(C)(O)CC4)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C22H27F2N7O2/c1-22(32)8-5-14(6-9-22)27-21-28-20(33-2)19-15(7-10-31(19)30-21)13-3-4-16(29-25)17(11-13)26-12-18(23)24/h3-4,7,10-11,14,18,25-26,32H,5-6,8-9,12H2,1-2H3,(H,27,30)/b29-25+
InChIKeyOFBHQGWDDHAQEK-XLVZBRSZSA-N
MW459.50 g/mol
LogP4.85
Rot. Bonds8

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

4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol (PubChem CID 170657296) has the molecular formula C22H27F2N7O2 and a molecular weight of 459.50 g/mol. Its IUPAC name is 4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
PubChem CID170657296
Molecular FormulaC22H27F2N7O2
Molecular Weight459.50 g/mol
Exact Mass459.22
IUPAC Name4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
SMILES[H]/N=N/c1ccc(-c2ccn3nc(NC4CCC(C)(O)CC4)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C22H27F2N7O2/c1-22(32)8-5-14(6-9-22)27-21-28-20(33-2)19-15(7-10-31(19)30-21)13-3-4-16(29-25)17(11-13)26-12-18(23)24/h3-4,7,10-11,14,18,25-26,32H,5-6,8-9,12H2,1-2H3,(H,27,30)/b29-25+
InChIKeyOFBHQGWDDHAQEK-XLVZBRSZSA-N
XLogP4.85
TPSA119.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-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-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol (CID 170657296) is 4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-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-(2,2-difluoroethylamino)phenyl]-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-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol is [H]/N=N/c1ccc(-c2ccn3nc(NC4CCC(C)(O)CC4)nc(OC)c23)cc1NCC(F)F.
What is the InChIKey of 4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is OFBHQGWDDHAQEK-XLVZBRSZSA-N. The full InChI is InChI=1S/C22H27F2N7O2/c1-22(32)8-5-14(6-9-22)27-21-28-20(33-2)19-15(7-10-31(19)30-21)13-3-4-16(29-25)17(11-13)26-12-18(23)24/h3-4,7,10-11,14,18,25-26,32H,5-6,8-9,12H2,1-2H3,(H,27,30)/b29-25+.
What are the key properties of 4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?
4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 459.50 g/mol, XLogP of 4.85, 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-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 170657296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).