N-[2-[11-(3,6-dihydro-2H-pyran-4-yl)-8-[2-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]cyclobutyl]-N-ethyl-5-hydroxy-6-methylpyrimidine-4-carboxamide

C33H34F6N8O5S — CID 177162916

About N-[2-[11-(3,6-dihydro-2H-pyran-4-yl)-8-[2-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]cyclobutyl]-N-ethyl-5-hydroxy-6-methylpyrimidine-4-carboxamide

N-[2-[11-(3,6-dihydro-2H-pyran-4-yl)-8-[2-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]cyclobutyl]-N-ethyl-5-hydroxy-6-methylpyrimidine-4-carboxamide (PubChem CID 177162916) has the molecular formula C33H34F6N8O5S and a molecular weight of 768.74 g/mol. Its IUPAC name is N-[2-[11-(3,6-dihydro-2H-pyran-4-yl)-8-[2-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]cyclobutyl]-N-ethyl-5-hydroxy-6-methylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[11-(3,6-dihydro-2H-pyran-4-yl)-8-[2-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]cyclobutyl]-N-ethyl-5-hydroxy-6-methylpyrimidine-4-carboxamide
• PubChem CID: 177162916
• Molecular Formula: C33H34F6N8O5S
• Molecular Weight: 768.74 g/mol
• Exact Mass: 768.23
• IUPAC Name: N-[2-[11-(3,6-dihydro-2H-pyran-4-yl)-8-[2-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]cyclobutyl]-N-ethyl-5-hydroxy-6-methylpyrimidine-4-carboxamide
• SMILES: CCN(C(=O)c1ncnc(C)c1O)C1CCC1C1CCc2c1c(=O)n1nc(C3=CCOCC3)nc1n2CC(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1F
• InChI: InChI=1S/C33H34F6N8O5S/c1-3-45(32(51)28-29(49)17(2)40-16-41-28)24-8-5-20(24)21-6-9-25-27(21)31(50)47-33(43-30(44-47)18-10-12-52-13-11-18)46(25)15-26(48)42-23-7-4-19(14-22(23)34)53(35,36,37,38)39/h4,7,10,14,16,20-21,24,49H,3,5-6,8-9,11-13,15H2,1-2H3,(H,42,48)
• InChIKey: NEFANIBBXASZAE-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 156.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.74
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-[11-(3,6-dihydro-2H-pyran-4-yl)-8-[2-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]cyclobutyl]-N-ethyl-5-hydroxy-6-methylpyrimidine-4-carboxamide?

The IUPAC name of N-[2-[11-(3,6-dihydro-2H-pyran-4-yl)-8-[2-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]cyclobutyl]-N-ethyl-5-hydroxy-6-methylpyrimidine-4-carboxamide (CID 177162916) is N-[2-[11-(3,6-dihydro-2H-pyran-4-yl)-8-[2-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]cyclobutyl]-N-ethyl-5-hydroxy-6-methylpyrimidine-4-carboxamide.

What is the SMILES notation for N-[2-[11-(3,6-dihydro-2H-pyran-4-yl)-8-[2-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]cyclobutyl]-N-ethyl-5-hydroxy-6-methylpyrimidine-4-carboxamide?

The canonical SMILES for N-[2-[11-(3,6-dihydro-2H-pyran-4-yl)-8-[2-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]cyclobutyl]-N-ethyl-5-hydroxy-6-methylpyrimidine-4-carboxamide is CCN(C(=O)c1ncnc(C)c1O)C1CCC1C1CCc2c1c(=O)n1nc(C3=CCOCC3)nc1n2CC(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1F.

What is the InChIKey of N-[2-[11-(3,6-dihydro-2H-pyran-4-yl)-8-[2-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]cyclobutyl]-N-ethyl-5-hydroxy-6-methylpyrimidine-4-carboxamide?

The InChIKey is NEFANIBBXASZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F6N8O5S/c1-3-45(32(51)28-29(49)17(2)40-16-41-28)24-8-5-20(24)21-6-9-25-27(21)31(50)47-33(43-30(44-47)18-10-12-52-13-11-18)46(25)15-26(48)42-23-7-4-19(14-22(23)34)53(35,36,37,38)39/h4,7,10,14,16,20-21,24,49H,3,5-6,8-9,11-13,15H2,1-2H3,(H,42,48).

What are the key properties of N-[2-[11-(3,6-dihydro-2H-pyran-4-yl)-8-[2-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]cyclobutyl]-N-ethyl-5-hydroxy-6-methylpyrimidine-4-carboxamide?

N-[2-[11-(3,6-dihydro-2H-pyran-4-yl)-8-[2-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]cyclobutyl]-N-ethyl-5-hydroxy-6-methylpyrimidine-4-carboxamide has a molecular weight of 768.74 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[11-(3,6-dihydro-2H-pyran-4-yl)-8-[2-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]cyclobutyl]-N-ethyl-5-hydroxy-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 177162916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).