N-[(6R)-6-[2-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-2-[3-(trifluoromethoxy)propyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-1,1-dioxothietane-3-carboxamide

C24H26F6N4O7S — CID 166987925

About N-[(6R)-6-[2-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-2-[3-(trifluoromethoxy)propyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-1,1-dioxothietane-3-carboxamide

N-[(6R)-6-[2-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-2-[3-(trifluoromethoxy)propyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-1,1-dioxothietane-3-carboxamide (PubChem CID 166987925) has the molecular formula C24H26F6N4O7S and a molecular weight of 628.55 g/mol. Its IUPAC name is N-[(6R)-6-[2-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-2-[3-(trifluoromethoxy)propyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-1,1-dioxothietane-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6R)-6-[2-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-2-[3-(trifluoromethoxy)propyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-1,1-dioxothietane-3-carboxamide
• PubChem CID: 166987925
• Molecular Formula: C24H26F6N4O7S
• Molecular Weight: 628.55 g/mol
• Exact Mass: 628.14
• IUPAC Name: N-[(6R)-6-[2-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-2-[3-(trifluoromethoxy)propyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-1,1-dioxothietane-3-carboxamide
• SMILES: CCOc1cc(OCC(F)(F)F)ccc1[C@H]1Cc2nn(CCCOC(F)(F)F)c(NC(=O)C3CS(=O)(=O)C3)c2C(=O)N1
• InChI: InChI=1S/C24H26F6N4O7S/c1-2-39-18-8-14(40-12-23(25,26)27)4-5-15(18)16-9-17-19(22(36)31-16)20(32-21(35)13-10-42(37,38)11-13)34(33-17)6-3-7-41-24(28,29)30/h4-5,8,13,16H,2-3,6-7,9-12H2,1H3,(H,31,36)(H,32,35)/t16-/m1/s1
• InChIKey: MNMPSXBRISWONE-MRXNPFEDSA-N
• XLogP: 3.16
• TPSA: 137.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.55
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-6-[2-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-2-[3-(trifluoromethoxy)propyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-1,1-dioxothietane-3-carboxamide?

The IUPAC name of N-[(6R)-6-[2-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-2-[3-(trifluoromethoxy)propyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-1,1-dioxothietane-3-carboxamide (CID 166987925) is N-[(6R)-6-[2-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-2-[3-(trifluoromethoxy)propyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-1,1-dioxothietane-3-carboxamide.

What is the SMILES notation for N-[(6R)-6-[2-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-2-[3-(trifluoromethoxy)propyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-1,1-dioxothietane-3-carboxamide?

The canonical SMILES for N-[(6R)-6-[2-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-2-[3-(trifluoromethoxy)propyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-1,1-dioxothietane-3-carboxamide is CCOc1cc(OCC(F)(F)F)ccc1[C@H]1Cc2nn(CCCOC(F)(F)F)c(NC(=O)C3CS(=O)(=O)C3)c2C(=O)N1.

What is the InChIKey of N-[(6R)-6-[2-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-2-[3-(trifluoromethoxy)propyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-1,1-dioxothietane-3-carboxamide?

The InChIKey is MNMPSXBRISWONE-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H26F6N4O7S/c1-2-39-18-8-14(40-12-23(25,26)27)4-5-15(18)16-9-17-19(22(36)31-16)20(32-21(35)13-10-42(37,38)11-13)34(33-17)6-3-7-41-24(28,29)30/h4-5,8,13,16H,2-3,6-7,9-12H2,1H3,(H,31,36)(H,32,35)/t16-/m1/s1.

What are the key properties of N-[(6R)-6-[2-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-2-[3-(trifluoromethoxy)propyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-1,1-dioxothietane-3-carboxamide?

N-[(6R)-6-[2-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-2-[3-(trifluoromethoxy)propyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-1,1-dioxothietane-3-carboxamide has a molecular weight of 628.55 g/mol, XLogP of 3.16, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6R)-6-[2-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-2-[3-(trifluoromethoxy)propyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-1,1-dioxothietane-3-carboxamide is sourced from PubChem (CID 166987925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).