2-fluoro-N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylpropanamide

C27H26F3N3O3 — CID 59339893

About 2-fluoro-N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylpropanamide

2-fluoro-N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylpropanamide (PubChem CID 59339893) has the molecular formula C27H26F3N3O3 and a molecular weight of 497.52 g/mol. Its IUPAC name is 2-fluoro-N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylpropanamide
• PubChem CID: 59339893
• Molecular Formula: C27H26F3N3O3
• Molecular Weight: 497.52 g/mol
• Exact Mass: 497.19
• IUPAC Name: 2-fluoro-N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylpropanamide
• SMILES: COc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(C)(C)F)cc1F
• InChI: InChI=1S/C27H26F3N3O3/c1-16(32-26(34)27(2,3)30)25(17-5-12-24(35-4)22(29)14-17)36-21-10-11-23-18(13-21)15-31-33(23)20-8-6-19(28)7-9-20/h5-16,25H,1-4H3,(H,32,34)/t16-,25-/m0/s1
• InChIKey: JCTRMINOEHWXON-LMKMVOKYSA-N
• XLogP: 5.69
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.52
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylpropanamide?

The IUPAC name of 2-fluoro-N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylpropanamide (CID 59339893) is 2-fluoro-N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylpropanamide.

What is the SMILES notation for 2-fluoro-N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylpropanamide?

The canonical SMILES for 2-fluoro-N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylpropanamide is COc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(C)(C)F)cc1F.

What is the InChIKey of 2-fluoro-N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylpropanamide?

The InChIKey is JCTRMINOEHWXON-LMKMVOKYSA-N. The full InChI is InChI=1S/C27H26F3N3O3/c1-16(32-26(34)27(2,3)30)25(17-5-12-24(35-4)22(29)14-17)36-21-10-11-23-18(13-21)15-31-33(23)20-8-6-19(28)7-9-20/h5-16,25H,1-4H3,(H,32,34)/t16-,25-/m0/s1.

What are the key properties of 2-fluoro-N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylpropanamide?

2-fluoro-N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylpropanamide has a molecular weight of 497.52 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 59339893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).