N-ethyl-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylpropan-1-amine;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;(E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enenitrile

C66H53F3N8O — CID 161196938

IUPACN-ethyl-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylpropan-1-amine;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;(E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enenitrile
SMILESCCNCCC(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.N#C/C=C(\c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.OC(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C24H24FN3.C22H14FN3.C20H15FN2O/c1-2-26-15-14-23(18-6-4-3-5-7-18)19-8-13-24-20(16-19)17-27-28(24)22-11-9-21(25)10-12-22;23-19-7-9-20(10-8-19)26-22-11-6-17(14-18(22)15-25-26)21(12-13-24)16-4-2-1-3-5-16;21-17-7-9-18(10-8-17)23-19-11-6-15(12-16(19)13-22-23)20(24)14-4-2-1-3-5-14/h3-13,16-17,23,26H,2,14-15H2,1H3;1-12,14-15H;1-13,20,24H/b;21-12+;
InChIKeyUULUWADZKCXNOU-KVJYVOJGSA-N
MW1031.20 g/mol
LogP14.66
Rot. Bonds13

About N-ethyl-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylpropan-1-amine;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;(E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enenitrile

N-ethyl-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylpropan-1-amine;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;(E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enenitrile (PubChem CID 161196938) has the molecular formula C66H53F3N8O and a molecular weight of 1031.20 g/mol. Its IUPAC name is N-ethyl-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylpropan-1-amine;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;(E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enenitrile.

Molecular Properties

Compound NameN-ethyl-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylpropan-1-amine;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;(E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enenitrile
PubChem CID161196938
Molecular FormulaC66H53F3N8O
Molecular Weight1031.20 g/mol
Exact Mass1030.43
IUPAC NameN-ethyl-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylpropan-1-amine;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;(E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enenitrile
SMILESCCNCCC(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.N#C/C=C(\c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.OC(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C24H24FN3.C22H14FN3.C20H15FN2O/c1-2-26-15-14-23(18-6-4-3-5-7-18)19-8-13-24-20(16-19)17-27-28(24)22-11-9-21(25)10-12-22;23-19-7-9-20(10-8-19)26-22-11-6-17(14-18(22)15-25-26)21(12-13-24)16-4-2-1-3-5-16;21-17-7-9-18(10-8-17)23-19-11-6-15(12-16(19)13-22-23)20(24)14-4-2-1-3-5-14/h3-13,16-17,23,26H,2,14-15H2,1H3;1-12,14-15H;1-13,20,24H/b;21-12+;
InChIKeyUULUWADZKCXNOU-KVJYVOJGSA-N
XLogP14.66
TPSA109.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.20
LogP ≤ 514.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl)(1-(4-fluorophenyl)-1H-indazol-5-yl)methanol
CID 46888392
2,2,2-Trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(methylamino)propyl]indol-3-yl]ethanol
CID 24962382
2-[[3,3,3-Trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-2-hydroxypropyl]amino]benzonitrile
CID 57943238
3-(2,6-Dimethylanilino)-1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-ol
CID 57943258
1-Cyclopropyl-2-(3-fluoroanilino)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
CID 57943291
1,1,1-Trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-(2-methylanilino)propan-2-ol
CID 57943304
1-[1-(3-fluorophenyl)indazol-5-yl]-1-(1H-indol-7-yl)ethanol
CID 57943353
2-Anilino-1-cyclopropyl-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
CID 57943386
1,1,1-Trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-(3-phenylanilino)propan-2-ol
CID 57943415
1,1,1-Trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-(4-propan-2-ylanilino)propan-2-ol
CID 57943428
1,1,1-Trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-(2,4,6-trimethylanilino)propan-2-ol
CID 57943442
1,1,1-Trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-(4-methylanilino)propan-2-ol
CID 57943469

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylpropan-1-amine;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;(E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enenitrile?
The IUPAC name of N-ethyl-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylpropan-1-amine;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;(E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enenitrile (CID 161196938) is N-ethyl-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylpropan-1-amine;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;(E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enenitrile.
What is the SMILES notation for N-ethyl-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylpropan-1-amine;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;(E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enenitrile?
The canonical SMILES for N-ethyl-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylpropan-1-amine;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;(E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enenitrile is CCNCCC(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.N#C/C=C(\c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.OC(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of N-ethyl-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylpropan-1-amine;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;(E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enenitrile?
The InChIKey is UULUWADZKCXNOU-KVJYVOJGSA-N. The full InChI is InChI=1S/C24H24FN3.C22H14FN3.C20H15FN2O/c1-2-26-15-14-23(18-6-4-3-5-7-18)19-8-13-24-20(16-19)17-27-28(24)22-11-9-21(25)10-12-22;23-19-7-9-20(10-8-19)26-22-11-6-17(14-18(22)15-25-26)21(12-13-24)16-4-2-1-3-5-16;21-17-7-9-18(10-8-17)23-19-11-6-15(12-16(19)13-22-23)20(24)14-4-2-1-3-5-14/h3-13,16-17,23,26H,2,14-15H2,1H3;1-12,14-15H;1-13,20,24H/b;21-12+;.
What are the key properties of N-ethyl-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylpropan-1-amine;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;(E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enenitrile?
N-ethyl-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylpropan-1-amine;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;(E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enenitrile has a molecular weight of 1031.20 g/mol, XLogP of 14.66, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylpropan-1-amine;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;(E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enenitrile is sourced from PubChem (CID 161196938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).