N-[(1S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-2-fluoro-2-methylpropanamide

C28H29F2N3O2 — CID 68706013

IUPACN-[(1S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-2-fluoro-2-methylpropanamide
SMILESCC[C@](NC(=O)C(C)(C)F)(Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc(C)cc1C
InChIInChI=1S/C28H29F2N3O2/c1-6-28(32-26(34)27(4,5)30,24-13-7-18(2)15-19(24)3)35-23-12-14-25-20(16-23)17-31-33(25)22-10-8-21(29)9-11-22/h7-17H,6H2,1-5H3,(H,32,34)/t28-/m0/s1
InChIKeyFKBHPGQNCOCDGY-NDEPHWFRSA-N
MW477.56 g/mol
LogP6.29
Rot. Bonds7

About N-[(1S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-2-fluoro-2-methylpropanamide

N-[(1S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-2-fluoro-2-methylpropanamide (PubChem CID 68706013) has the molecular formula C28H29F2N3O2 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-2-fluoro-2-methylpropanamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-2-fluoro-2-methylpropanamide
PubChem CID68706013
Molecular FormulaC28H29F2N3O2
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC NameN-[(1S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-2-fluoro-2-methylpropanamide
SMILESCC[C@](NC(=O)C(C)(C)F)(Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc(C)cc1C
InChIInChI=1S/C28H29F2N3O2/c1-6-28(32-26(34)27(4,5)30,24-13-7-18(2)15-19(24)3)35-23-12-14-25-20(16-23)17-31-33(25)22-10-8-21(29)9-11-22/h7-17H,6H2,1-5H3,(H,32,34)/t28-/m0/s1
InChIKeyFKBHPGQNCOCDGY-NDEPHWFRSA-N
XLogP6.29
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-2-fluoro-2-methylpropanamide?
The IUPAC name of N-[(1S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-2-fluoro-2-methylpropanamide (CID 68706013) is N-[(1S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-2-fluoro-2-methylpropanamide.
What is the SMILES notation for N-[(1S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-2-fluoro-2-methylpropanamide?
The canonical SMILES for N-[(1S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-2-fluoro-2-methylpropanamide is CC[C@](NC(=O)C(C)(C)F)(Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc(C)cc1C.
What is the InChIKey of N-[(1S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-2-fluoro-2-methylpropanamide?
The InChIKey is FKBHPGQNCOCDGY-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H29F2N3O2/c1-6-28(32-26(34)27(4,5)30,24-13-7-18(2)15-19(24)3)35-23-12-14-25-20(16-23)17-31-33(25)22-10-8-21(29)9-11-22/h7-17H,6H2,1-5H3,(H,32,34)/t28-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-2-fluoro-2-methylpropanamide?
N-[(1S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-2-fluoro-2-methylpropanamide has a molecular weight of 477.56 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropyl]-2-fluoro-2-methylpropanamide is sourced from PubChem (CID 68706013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).