N-[(2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-4-methylpentan-2-yl]-2-methoxyacetamide

C28H29F2N3O3 — CID 66812647

IUPACN-[(2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-4-methylpentan-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H](CC(C)C)C(Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1cccc(F)c1
InChIInChI=1S/C28H29F2N3O3/c1-18(2)13-25(32-27(34)17-35-3)28(19-5-4-6-22(30)14-19)36-24-11-12-26-20(15-24)16-31-33(26)23-9-7-21(29)8-10-23/h4-12,14-16,18,25,28H,13,17H2,1-3H3,(H,32,34)/t25-,28?/m0/s1
InChIKeyFWOLMKXQTWKTSO-ALLRNTDFSA-N
MW493.55 g/mol
LogP5.60
Rot. Bonds10

About N-[(2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-4-methylpentan-2-yl]-2-methoxyacetamide

N-[(2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-4-methylpentan-2-yl]-2-methoxyacetamide (PubChem CID 66812647) has the molecular formula C28H29F2N3O3 and a molecular weight of 493.55 g/mol. Its IUPAC name is N-[(2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-4-methylpentan-2-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-4-methylpentan-2-yl]-2-methoxyacetamide
PubChem CID66812647
Molecular FormulaC28H29F2N3O3
Molecular Weight493.55 g/mol
Exact Mass493.22
IUPAC NameN-[(2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-4-methylpentan-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H](CC(C)C)C(Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1cccc(F)c1
InChIInChI=1S/C28H29F2N3O3/c1-18(2)13-25(32-27(34)17-35-3)28(19-5-4-6-22(30)14-19)36-24-11-12-26-20(15-24)16-31-33(26)23-9-7-21(29)8-10-23/h4-12,14-16,18,25,28H,13,17H2,1-3H3,(H,32,34)/t25-,28?/m0/s1
InChIKeyFWOLMKXQTWKTSO-ALLRNTDFSA-N
XLogP5.60
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-2-methoxyacetamide
CID 91266310
(2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-4-methylpentan-2-amine
CID 66812773
N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-2-(2-methoxyethoxy)acetamide
CID 91171875
2-fluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]acetamide
CID 25012191
N-[(2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-1-methylcyclopropane-1-carboxamide
CID 68800113
N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-[4-(1,1,2-trifluoroethyl)phenyl]propan-2-yl]-2-methoxyacetamide
CID 69018606
2-fluoro-N-[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 66812455
N-[(1R,2S)-1-(3-ethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-hydroxyacetamide
CID 25013991
2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-hydroxyphenyl)propan-2-yl]acetamide
CID 25012028
2,2,2-trifluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 91274945
N-[(2S)-1-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide
CID 69004993
4-amino-N-[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]butanamide
CID 66812599

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-4-methylpentan-2-yl]-2-methoxyacetamide?
The IUPAC name of N-[(2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-4-methylpentan-2-yl]-2-methoxyacetamide (CID 66812647) is N-[(2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-4-methylpentan-2-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-4-methylpentan-2-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-4-methylpentan-2-yl]-2-methoxyacetamide is COCC(=O)N[C@@H](CC(C)C)C(Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1cccc(F)c1.
What is the InChIKey of N-[(2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-4-methylpentan-2-yl]-2-methoxyacetamide?
The InChIKey is FWOLMKXQTWKTSO-ALLRNTDFSA-N. The full InChI is InChI=1S/C28H29F2N3O3/c1-18(2)13-25(32-27(34)17-35-3)28(19-5-4-6-22(30)14-19)36-24-11-12-26-20(15-24)16-31-33(26)23-9-7-21(29)8-10-23/h4-12,14-16,18,25,28H,13,17H2,1-3H3,(H,32,34)/t25-,28?/m0/s1.
What are the key properties of N-[(2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-4-methylpentan-2-yl]-2-methoxyacetamide?
N-[(2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-4-methylpentan-2-yl]-2-methoxyacetamide has a molecular weight of 493.55 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-4-methylpentan-2-yl]-2-methoxyacetamide is sourced from PubChem (CID 66812647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).