3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-methyl-3-oxo-2-propan-2-yl-1H-indazol-6-yl)phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid

C39H42F4N8O5 — CID 122551275

About 3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-methyl-3-oxo-2-propan-2-yl-1H-indazol-6-yl)phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid

3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-methyl-3-oxo-2-propan-2-yl-1H-indazol-6-yl)phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid (PubChem CID 122551275) has the molecular formula C39H42F4N8O5 and a molecular weight of 778.81 g/mol. Its IUPAC name is 3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-methyl-3-oxo-2-propan-2-yl-1H-indazol-6-yl)phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-methyl-3-oxo-2-propan-2-yl-1H-indazol-6-yl)phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid
• PubChem CID: 122551275
• Molecular Formula: C39H42F4N8O5
• Molecular Weight: 778.81 g/mol
• Exact Mass: 778.32
• IUPAC Name: 3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-methyl-3-oxo-2-propan-2-yl-1H-indazol-6-yl)phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid
• SMILES: Cc1cc2c(=O)n(C(C)C)[nH]c2cc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3n[nH]c(C(F)(F)C(F)(F)C(=O)O)n3)cc2)cc1
• InChI: InChI=1S/C39H42F4N8O5/c1-20(2)51-35(54)29-16-21(3)28(18-30(29)50-51)24-8-4-22(5-9-24)17-31(46-33(52)26-10-6-23(19-44)7-11-26)34(53)45-27-14-12-25(13-15-27)32-47-36(49-48-32)38(40,41)39(42,43)37(55)56/h4-5,8-9,12-16,18,20,23,26,31,50H,6-7,10-11,17,19,44H2,1-3H3,(H,45,53)(H,46,52)(H,55,56)(H,47,48,49)/t23?,26?,31-/m0/s1
• InChIKey: ZRDUMMKARCMVNE-NZEDXHFESA-N
• XLogP: 5.91
• TPSA: 200.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.81
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-methyl-3-oxo-2-propan-2-yl-1H-indazol-6-yl)phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid?

The IUPAC name of 3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-methyl-3-oxo-2-propan-2-yl-1H-indazol-6-yl)phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid (CID 122551275) is 3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-methyl-3-oxo-2-propan-2-yl-1H-indazol-6-yl)phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid.

What is the SMILES notation for 3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-methyl-3-oxo-2-propan-2-yl-1H-indazol-6-yl)phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid?

The canonical SMILES for 3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-methyl-3-oxo-2-propan-2-yl-1H-indazol-6-yl)phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid is Cc1cc2c(=O)n(C(C)C)[nH]c2cc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3n[nH]c(C(F)(F)C(F)(F)C(=O)O)n3)cc2)cc1.

What is the InChIKey of 3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-methyl-3-oxo-2-propan-2-yl-1H-indazol-6-yl)phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid?

The InChIKey is ZRDUMMKARCMVNE-NZEDXHFESA-N. The full InChI is InChI=1S/C39H42F4N8O5/c1-20(2)51-35(54)29-16-21(3)28(18-30(29)50-51)24-8-4-22(5-9-24)17-31(46-33(52)26-10-6-23(19-44)7-11-26)34(53)45-27-14-12-25(13-15-27)32-47-36(49-48-32)38(40,41)39(42,43)37(55)56/h4-5,8-9,12-16,18,20,23,26,31,50H,6-7,10-11,17,19,44H2,1-3H3,(H,45,53)(H,46,52)(H,55,56)(H,47,48,49)/t23?,26?,31-/m0/s1.

What are the key properties of 3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-methyl-3-oxo-2-propan-2-yl-1H-indazol-6-yl)phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid?

3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-methyl-3-oxo-2-propan-2-yl-1H-indazol-6-yl)phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid has a molecular weight of 778.81 g/mol, XLogP of 5.91, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-methyl-3-oxo-2-propan-2-yl-1H-indazol-6-yl)phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid is sourced from PubChem (CID 122551275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).