(2S)-2-amino-4-[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazol-3-yl]-4-oxobutanoic acid

C30H26F3N7O4 — CID 135390024

About (2S)-2-amino-4-[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazol-3-yl]-4-oxobutanoic acid

(2S)-2-amino-4-[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazol-3-yl]-4-oxobutanoic acid (PubChem CID 135390024) has the molecular formula C30H26F3N7O4 and a molecular weight of 605.58 g/mol. Its IUPAC name is (2S)-2-amino-4-[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazol-3-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazol-3-yl]-4-oxobutanoic acid
• PubChem CID: 135390024
• Molecular Formula: C30H26F3N7O4
• Molecular Weight: 605.58 g/mol
• Exact Mass: 605.20
• IUPAC Name: (2S)-2-amino-4-[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazol-3-yl]-4-oxobutanoic acid
• SMILES: Cc1cncn1-c1cc(C(=O)Nc2cccc(CNc3ccc4c(C(=O)C[C@H](N)C(=O)O)n[nH]c4c3)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H26F3N7O4/c1-16-13-35-15-40(16)22-9-18(8-19(10-22)30(31,32)33)28(42)37-21-4-2-3-17(7-21)14-36-20-5-6-23-25(11-20)38-39-27(23)26(41)12-24(34)29(43)44/h2-11,13,15,24,36H,12,14,34H2,1H3,(H,37,42)(H,38,39)(H,43,44)/t24-/m0/s1
• InChIKey: QMFWXJKFLPYVQJ-DEOSSOPVSA-N
• XLogP: 4.92
• TPSA: 168.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.58
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazol-3-yl]-4-oxobutanoic acid?

The IUPAC name of (2S)-2-amino-4-[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazol-3-yl]-4-oxobutanoic acid (CID 135390024) is (2S)-2-amino-4-[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazol-3-yl]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-2-amino-4-[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazol-3-yl]-4-oxobutanoic acid?

The canonical SMILES for (2S)-2-amino-4-[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazol-3-yl]-4-oxobutanoic acid is Cc1cncn1-c1cc(C(=O)Nc2cccc(CNc3ccc4c(C(=O)C[C@H](N)C(=O)O)n[nH]c4c3)c2)cc(C(F)(F)F)c1.

What is the InChIKey of (2S)-2-amino-4-[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazol-3-yl]-4-oxobutanoic acid?

The InChIKey is QMFWXJKFLPYVQJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H26F3N7O4/c1-16-13-35-15-40(16)22-9-18(8-19(10-22)30(31,32)33)28(42)37-21-4-2-3-17(7-21)14-36-20-5-6-23-25(11-20)38-39-27(23)26(41)12-24(34)29(43)44/h2-11,13,15,24,36H,12,14,34H2,1H3,(H,37,42)(H,38,39)(H,43,44)/t24-/m0/s1.

What are the key properties of (2S)-2-amino-4-[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazol-3-yl]-4-oxobutanoic acid?

(2S)-2-amino-4-[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazol-3-yl]-4-oxobutanoic acid has a molecular weight of 605.58 g/mol, XLogP of 4.92, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 135390024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).