3-[N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide

C20H20F3N5O2 — CID 170980589

About 3-[N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide

3-[N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide (PubChem CID 170980589) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 3-[N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
• PubChem CID: 170980589
• Molecular Formula: C20H20F3N5O2
• Molecular Weight: 419.41 g/mol
• Exact Mass: 419.16
• IUPAC Name: 3-[N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
• SMILES: CC/C(=N\c1cnn2c1CCC2)c1c(O)[nH]c2ccc(C(=O)NCC(F)(F)F)cc12
• InChI: InChI=1S/C20H20F3N5O2/c1-2-13(26-15-9-25-28-7-3-4-16(15)28)17-12-8-11(5-6-14(12)27-19(17)30)18(29)24-10-20(21,22)23/h5-6,8-9,27,30H,2-4,7,10H2,1H3,(H,24,29)/b26-13+
• InChIKey: COWMRWQIHGUPIS-LGJNPRDNSA-N
• XLogP: 3.84
• TPSA: 95.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.41
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?

The IUPAC name of 3-[N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide (CID 170980589) is 3-[N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide.

What is the SMILES notation for 3-[N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?

The canonical SMILES for 3-[N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide is CC/C(=N\c1cnn2c1CCC2)c1c(O)[nH]c2ccc(C(=O)NCC(F)(F)F)cc12.

What is the InChIKey of 3-[N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?

The InChIKey is COWMRWQIHGUPIS-LGJNPRDNSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-2-13(26-15-9-25-28-7-3-4-16(15)28)17-12-8-11(5-6-14(12)27-19(17)30)18(29)24-10-20(21,22)23/h5-6,8-9,27,30H,2-4,7,10H2,1H3,(H,24,29)/b26-13+.

What are the key properties of 3-[N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?

3-[N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide has a molecular weight of 419.41 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide is sourced from PubChem (CID 170980589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).