(2S)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]amino]-3-sulfanylpropanoic acid

C37H36F7N5O2S — CID 153436831

About (2S)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]amino]-3-sulfanylpropanoic acid

(2S)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]amino]-3-sulfanylpropanoic acid (PubChem CID 153436831) has the molecular formula C37H36F7N5O2S and a molecular weight of 747.78 g/mol. Its IUPAC name is (2S)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 153436831
• Molecular Formula: C37H36F7N5O2S
• Molecular Weight: 747.78 g/mol
• Exact Mass: 747.25
• IUPAC Name: (2S)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]amino]-3-sulfanylpropanoic acid
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3N[C@H](CS)C(=O)O)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
• InChI: InChI=1S/C37H36F7N5O2S/c1-5-20-8-7-9-21(6-2)30(20)49-31(24-12-13-28(38)32-25(24)14-15-48(32)45-29(19-52)34(50)51)26-18-47(35(3,4)33(26)46-49)17-22-10-11-23(36(39,40)41)16-27(22)37(42,43)44/h7-16,29,45,52H,5-6,17-19H2,1-4H3,(H,50,51)/t29-/m1/s1
• InChIKey: KAQLNQSQSBLHFO-GDLZYMKVSA-N
• XLogP: 8.97
• TPSA: 75.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.78
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2S)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]amino]-3-sulfanylpropanoic acid (CID 153436831) is (2S)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2S)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2S)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]amino]-3-sulfanylpropanoic acid is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3N[C@H](CS)C(=O)O)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.

What is the InChIKey of (2S)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]amino]-3-sulfanylpropanoic acid?

The InChIKey is KAQLNQSQSBLHFO-GDLZYMKVSA-N. The full InChI is InChI=1S/C37H36F7N5O2S/c1-5-20-8-7-9-21(6-2)30(20)49-31(24-12-13-28(38)32-25(24)14-15-48(32)45-29(19-52)34(50)51)26-18-47(35(3,4)33(26)46-49)17-22-10-11-23(36(39,40)41)16-27(22)37(42,43)44/h7-16,29,45,52H,5-6,17-19H2,1-4H3,(H,50,51)/t29-/m1/s1.

What are the key properties of (2S)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]amino]-3-sulfanylpropanoic acid?

(2S)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]amino]-3-sulfanylpropanoic acid has a molecular weight of 747.78 g/mol, XLogP of 8.97, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 153436831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).