3-[1-(4-fluorophenyl)indazol-5-yl]-N-methyl-3-phenylpropanamide;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;methyl (E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enoate

C66H52F3N7O4 — CID 159224349

IUPAC3-[1-(4-fluorophenyl)indazol-5-yl]-N-methyl-3-phenylpropanamide;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;methyl (E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enoate
SMILESCNC(=O)CC(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.COC(=O)/C=C(\c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.OC(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C23H20FN3O.C23H17FN2O2.C20H15FN2O/c1-25-23(28)14-21(16-5-3-2-4-6-16)17-7-12-22-18(13-17)15-26-27(22)20-10-8-19(24)9-11-20;1-28-23(27)14-21(16-5-3-2-4-6-16)17-7-12-22-18(13-17)15-25-26(22)20-10-8-19(24)9-11-20;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/h2-13,15,21H,14H2,1H3,(H,25,28);2-15H,1H3;1-13,20,24H/b;21-14+;
InChIKeyKSCFAIAZPHWSRF-FIXPIVFQSA-N
MW1064.18 g/mol
LogP13.45
Rot. Bonds12

About 3-[1-(4-fluorophenyl)indazol-5-yl]-N-methyl-3-phenylpropanamide;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;methyl (E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enoate

3-[1-(4-fluorophenyl)indazol-5-yl]-N-methyl-3-phenylpropanamide;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;methyl (E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enoate (PubChem CID 159224349) has the molecular formula C66H52F3N7O4 and a molecular weight of 1064.18 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)indazol-5-yl]-N-methyl-3-phenylpropanamide;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;methyl (E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)indazol-5-yl]-N-methyl-3-phenylpropanamide;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;methyl (E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enoate
PubChem CID159224349
Molecular FormulaC66H52F3N7O4
Molecular Weight1064.18 g/mol
Exact Mass1063.40
IUPAC Name3-[1-(4-fluorophenyl)indazol-5-yl]-N-methyl-3-phenylpropanamide;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;methyl (E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enoate
SMILESCNC(=O)CC(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.COC(=O)/C=C(\c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.OC(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C23H20FN3O.C23H17FN2O2.C20H15FN2O/c1-25-23(28)14-21(16-5-3-2-4-6-16)17-7-12-22-18(13-17)15-26-27(22)20-10-8-19(24)9-11-20;1-28-23(27)14-21(16-5-3-2-4-6-16)17-7-12-22-18(13-17)15-25-26(22)20-10-8-19(24)9-11-20;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/h2-13,15,21H,14H2,1H3,(H,25,28);2-15H,1H3;1-13,20,24H/b;21-14+;
InChIKeyKSCFAIAZPHWSRF-FIXPIVFQSA-N
XLogP13.45
TPSA129.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.18
LogP ≤ 513.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-fluorophenyl)indazol-5-yl]-N-methyl-3-phenylpropanamide
CID 59252835
[1-(4-fluorophenyl)indazol-5-yl]-pyridin-4-ylmethanol
CID 67005631
2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-2-methylbutanoic acid
CID 174601440
N-ethyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropanamide
CID 59252893
N-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-3,3-dimethylbutanamide
CID 68708258
3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenyl-N-prop-1-en-2-ylpropan-1-amine
CID 143670879
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2,2-dimethylpropanamide
CID 59251075
N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-2-methoxyacetamide
CID 91266310
2-fluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]-3-hydroxy-1-(3-methoxyphenyl)propan-2-yl]acetamide
CID 69002875
2-fluoro-N-[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 66812455
difluoromethane;3-[hydroxy-(1-phenylindazol-5-yl)methyl]phenol
CID 143372345
2,2,3,3,3-pentafluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propanamide
CID 59251063

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)indazol-5-yl]-N-methyl-3-phenylpropanamide;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;methyl (E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enoate?
The IUPAC name of 3-[1-(4-fluorophenyl)indazol-5-yl]-N-methyl-3-phenylpropanamide;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;methyl (E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enoate (CID 159224349) is 3-[1-(4-fluorophenyl)indazol-5-yl]-N-methyl-3-phenylpropanamide;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;methyl (E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enoate.
What is the SMILES notation for 3-[1-(4-fluorophenyl)indazol-5-yl]-N-methyl-3-phenylpropanamide;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;methyl (E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enoate?
The canonical SMILES for 3-[1-(4-fluorophenyl)indazol-5-yl]-N-methyl-3-phenylpropanamide;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;methyl (E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enoate is CNC(=O)CC(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.COC(=O)/C=C(\c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.OC(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of 3-[1-(4-fluorophenyl)indazol-5-yl]-N-methyl-3-phenylpropanamide;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;methyl (E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enoate?
The InChIKey is KSCFAIAZPHWSRF-FIXPIVFQSA-N. The full InChI is InChI=1S/C23H20FN3O.C23H17FN2O2.C20H15FN2O/c1-25-23(28)14-21(16-5-3-2-4-6-16)17-7-12-22-18(13-17)15-26-27(22)20-10-8-19(24)9-11-20;1-28-23(27)14-21(16-5-3-2-4-6-16)17-7-12-22-18(13-17)15-25-26(22)20-10-8-19(24)9-11-20;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/h2-13,15,21H,14H2,1H3,(H,25,28);2-15H,1H3;1-13,20,24H/b;21-14+;.
What are the key properties of 3-[1-(4-fluorophenyl)indazol-5-yl]-N-methyl-3-phenylpropanamide;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;methyl (E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enoate?
3-[1-(4-fluorophenyl)indazol-5-yl]-N-methyl-3-phenylpropanamide;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;methyl (E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enoate has a molecular weight of 1064.18 g/mol, XLogP of 13.45, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)indazol-5-yl]-N-methyl-3-phenylpropanamide;[1-(4-fluorophenyl)indazol-5-yl]-phenylmethanol;methyl (E)-3-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylprop-2-enoate is sourced from PubChem (CID 159224349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).