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

C23H29F2N7O2 — CID 170657295

IUPAC4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-ethylcyclohexan-1-ol
SMILES[H]/N=N/c1ccc(-c2ccn3nc(NC4CCC(O)(CC)CC4)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C23H29F2N7O2/c1-3-23(33)9-6-15(7-10-23)28-22-29-21(34-2)20-16(8-11-32(20)31-22)14-4-5-17(30-26)18(12-14)27-13-19(24)25/h4-5,8,11-12,15,19,26-27,33H,3,6-7,9-10,13H2,1-2H3,(H,28,31)/b30-26+
InChIKeyZLRPYSHIEQMFSB-URGPHPNLSA-N
MW473.53 g/mol
LogP5.24
Rot. Bonds9

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

4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-ethylcyclohexan-1-ol (PubChem CID 170657295) has the molecular formula C23H29F2N7O2 and a molecular weight of 473.53 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-ethylcyclohexan-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-ethylcyclohexan-1-ol
PubChem CID170657295
Molecular FormulaC23H29F2N7O2
Molecular Weight473.53 g/mol
Exact Mass473.24
IUPAC Name4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-ethylcyclohexan-1-ol
SMILES[H]/N=N/c1ccc(-c2ccn3nc(NC4CCC(O)(CC)CC4)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C23H29F2N7O2/c1-3-23(33)9-6-15(7-10-23)28-22-29-21(34-2)20-16(8-11-32(20)31-22)14-4-5-17(30-26)18(12-14)27-13-19(24)25/h4-5,8,11-12,15,19,26-27,33H,3,6-7,9-10,13H2,1-2H3,(H,28,31)/b30-26+
InChIKeyZLRPYSHIEQMFSB-URGPHPNLSA-N
XLogP5.24
TPSA119.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.24
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'}

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

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Related Compounds

CID 57394024
CID 57394024
CID 57402936
CID 57402936
CID 42632633
CID 42632633
CID 170641745
CID 170641745
CID 170641770
CID 170641770
CID 170641871
CID 170641871
CID 170641889
CID 170641889
CID 170642023
CID 170642023
CID 170642110
CID 170642110
CID 170642132
CID 170642132
CID 170642187
CID 170642187
CID 170642189
CID 170642189

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-ethylcyclohexan-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-ethylcyclohexan-1-ol (CID 170657295) is 4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-ethylcyclohexan-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-ethylcyclohexan-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-ethylcyclohexan-1-ol is [H]/N=N/c1ccc(-c2ccn3nc(NC4CCC(O)(CC)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-ethylcyclohexan-1-ol?
The InChIKey is ZLRPYSHIEQMFSB-URGPHPNLSA-N. The full InChI is InChI=1S/C23H29F2N7O2/c1-3-23(33)9-6-15(7-10-23)28-22-29-21(34-2)20-16(8-11-32(20)31-22)14-4-5-17(30-26)18(12-14)27-13-19(24)25/h4-5,8,11-12,15,19,26-27,33H,3,6-7,9-10,13H2,1-2H3,(H,28,31)/b30-26+.
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-ethylcyclohexan-1-ol?
4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-ethylcyclohexan-1-ol has a molecular weight of 473.53 g/mol, XLogP of 5.24, 9 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-ethylcyclohexan-1-ol is sourced from PubChem (CID 170657295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).