3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-5-fluoro-4,4-bis(fluoromethyl)pentyl]benzoyl]amino]propanoic acid

C37H34Cl2F3N3O4 — CID 141461813

About 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-5-fluoro-4,4-bis(fluoromethyl)pentyl]benzoyl]amino]propanoic acid

3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-5-fluoro-4,4-bis(fluoromethyl)pentyl]benzoyl]amino]propanoic acid (PubChem CID 141461813) has the molecular formula C37H34Cl2F3N3O4 and a molecular weight of 712.60 g/mol. Its IUPAC name is 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-5-fluoro-4,4-bis(fluoromethyl)pentyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-5-fluoro-4,4-bis(fluoromethyl)pentyl]benzoyl]amino]propanoic acid
• PubChem CID: 141461813
• Molecular Formula: C37H34Cl2F3N3O4
• Molecular Weight: 712.60 g/mol
• Exact Mass: 711.19
• IUPAC Name: 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-5-fluoro-4,4-bis(fluoromethyl)pentyl]benzoyl]amino]propanoic acid
• SMILES: COc1ccc(-c2ccc3c(-c4cc(Cl)cc(Cl)c4)nn([C@@H](CCC(CF)(CF)CF)c4ccc(C(=O)NCCC(=O)O)cc4)c3c2)cc1
• InChI: InChI=1S/C37H34Cl2F3N3O4/c1-49-30-9-6-23(7-10-30)26-8-11-31-33(18-26)45(44-35(31)27-16-28(38)19-29(39)17-27)32(12-14-37(20-40,21-41)22-42)24-2-4-25(5-3-24)36(48)43-15-13-34(46)47/h2-11,16-19,32H,12-15,20-22H2,1H3,(H,43,48)(H,46,47)/t32-/m0/s1
• InChIKey: ZCBAQQUUOBCVQF-YTTGMZPUSA-N
• XLogP: 9.15
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.60
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-5-fluoro-4,4-bis(fluoromethyl)pentyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-5-fluoro-4,4-bis(fluoromethyl)pentyl]benzoyl]amino]propanoic acid (CID 141461813) is 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-5-fluoro-4,4-bis(fluoromethyl)pentyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-5-fluoro-4,4-bis(fluoromethyl)pentyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-5-fluoro-4,4-bis(fluoromethyl)pentyl]benzoyl]amino]propanoic acid is COc1ccc(-c2ccc3c(-c4cc(Cl)cc(Cl)c4)nn([C@@H](CCC(CF)(CF)CF)c4ccc(C(=O)NCCC(=O)O)cc4)c3c2)cc1.

What is the InChIKey of 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-5-fluoro-4,4-bis(fluoromethyl)pentyl]benzoyl]amino]propanoic acid?

The InChIKey is ZCBAQQUUOBCVQF-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H34Cl2F3N3O4/c1-49-30-9-6-23(7-10-30)26-8-11-31-33(18-26)45(44-35(31)27-16-28(38)19-29(39)17-27)32(12-14-37(20-40,21-41)22-42)24-2-4-25(5-3-24)36(48)43-15-13-34(46)47/h2-11,16-19,32H,12-15,20-22H2,1H3,(H,43,48)(H,46,47)/t32-/m0/s1.

What are the key properties of 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-5-fluoro-4,4-bis(fluoromethyl)pentyl]benzoyl]amino]propanoic acid?

3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-5-fluoro-4,4-bis(fluoromethyl)pentyl]benzoyl]amino]propanoic acid has a molecular weight of 712.60 g/mol, XLogP of 9.15, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)indazol-1-yl]-5-fluoro-4,4-bis(fluoromethyl)pentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 141461813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).