3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-yl]-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide

C30H35F3N6O2S — CID 69147638

About 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-yl]-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide

3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-yl]-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide (PubChem CID 69147638) has the molecular formula C30H35F3N6O2S and a molecular weight of 600.71 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-yl]-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide.

Molecular Properties

• Compound Name: 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-yl]-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide
• PubChem CID: 69147638
• Molecular Formula: C30H35F3N6O2S
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.25
• IUPAC Name: 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-yl]-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide
• SMILES: CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cnn(CC(F)(F)F)c4)cc31)N(C)SCC2
• InChI: InChI=1S/C30H35F3N6O2S/c1-3-38-18-22-9-10-42-37(2)25-12-23(13-26(38)28(22)25)29(41)36-24(11-20-7-5-4-6-8-20)27(40)16-34-14-21-15-35-39(17-21)19-30(31,32)33/h4-8,12-13,15,17-18,24,27,34,40H,3,9-11,14,16,19H2,1-2H3,(H,36,41)/t24-,27+/m0/s1
• InChIKey: OIDFGMAPWLOXAM-RPLLCQBOSA-N
• XLogP: 4.55
• TPSA: 87.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-yl]-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?

The IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-yl]-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide (CID 69147638) is 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-yl]-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide.

What is the SMILES notation for 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-yl]-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?

The canonical SMILES for 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-yl]-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide is CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cnn(CC(F)(F)F)c4)cc31)N(C)SCC2.

What is the InChIKey of 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-yl]-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?

The InChIKey is OIDFGMAPWLOXAM-RPLLCQBOSA-N. The full InChI is InChI=1S/C30H35F3N6O2S/c1-3-38-18-22-9-10-42-37(2)25-12-23(13-26(38)28(22)25)29(41)36-24(11-20-7-5-4-6-8-20)27(40)16-34-14-21-15-35-39(17-21)19-30(31,32)33/h4-8,12-13,15,17-18,24,27,34,40H,3,9-11,14,16,19H2,1-2H3,(H,36,41)/t24-,27+/m0/s1.

What are the key properties of 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-yl]-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?

3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-yl]-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide has a molecular weight of 600.71 g/mol, XLogP of 4.55, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-yl]-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 69147638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).