N-[(1S,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide

C28H29F2N3O3 — CID 66812044

About N-[(1S,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide

N-[(1S,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide (PubChem CID 66812044) has the molecular formula C28H29F2N3O3 and a molecular weight of 493.55 g/mol. Its IUPAC name is N-[(1S,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide
• PubChem CID: 66812044
• Molecular Formula: C28H29F2N3O3
• Molecular Weight: 493.55 g/mol
• Exact Mass: 493.22
• IUPAC Name: N-[(1S,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide
• SMILES: COc1ccc(F)cc1[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)[C@H](C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C28H29F2N3O3/c1-17(32-27(34)28(2,3)4)26(23-15-20(30)8-13-25(23)35-5)36-22-11-12-24-18(14-22)16-31-33(24)21-9-6-19(29)7-10-21/h6-17,26H,1-5H3,(H,32,34)/t17-,26+/m0/s1
• InChIKey: DAXYHLQSTRLVNC-MRDQGFSESA-N
• XLogP: 5.98
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.55
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide?

The IUPAC name of N-[(1S,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide (CID 66812044) is N-[(1S,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[(1S,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[(1S,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide is COc1ccc(F)cc1[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)[C@H](C)NC(=O)C(C)(C)C.

What is the InChIKey of N-[(1S,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide?

The InChIKey is DAXYHLQSTRLVNC-MRDQGFSESA-N. The full InChI is InChI=1S/C28H29F2N3O3/c1-17(32-27(34)28(2,3)4)26(23-15-20(30)8-13-25(23)35-5)36-22-11-12-24-18(14-22)16-31-33(24)21-9-6-19(29)7-10-21/h6-17,26H,1-5H3,(H,32,34)/t17-,26+/m0/s1.

What are the key properties of N-[(1S,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide?

N-[(1S,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide has a molecular weight of 493.55 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 66812044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).