N-[5-[2-fluoro-4-[4-[5-methyl-3-[[2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-1,2-oxazol-4-yl]pyrazol-1-yl]butan-2-yl]-1,2-oxazol-3-yl]-2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C50H51F7N10O8S2 — CID 144893859

About N-[5-[2-fluoro-4-[4-[5-methyl-3-[[2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-1,2-oxazol-4-yl]pyrazol-1-yl]butan-2-yl]-1,2-oxazol-3-yl]-2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

N-[5-[2-fluoro-4-[4-[5-methyl-3-[[2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-1,2-oxazol-4-yl]pyrazol-1-yl]butan-2-yl]-1,2-oxazol-3-yl]-2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 144893859) has the molecular formula C50H51F7N10O8S2 and a molecular weight of 1117.14 g/mol. Its IUPAC name is N-[5-[2-fluoro-4-[4-[5-methyl-3-[[2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-1,2-oxazol-4-yl]pyrazol-1-yl]butan-2-yl]-1,2-oxazol-3-yl]-2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

• Compound Name: N-[5-[2-fluoro-4-[4-[5-methyl-3-[[2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-1,2-oxazol-4-yl]pyrazol-1-yl]butan-2-yl]-1,2-oxazol-3-yl]-2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• PubChem CID: 144893859
• Molecular Formula: C50H51F7N10O8S2
• Molecular Weight: 1117.14 g/mol
• Exact Mass: 1116.32
• IUPAC Name: N-[5-[2-fluoro-4-[4-[5-methyl-3-[[2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-1,2-oxazol-4-yl]pyrazol-1-yl]butan-2-yl]-1,2-oxazol-3-yl]-2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• SMILES: Cc1onc(NS(=O)(=O)c2ccc3c(c2)CN([C@H](C)c2ccc(OCC(F)(F)F)nc2)CC3)c1-c1cnn(CCC(C)(F)c2cc(NS(=O)(=O)c3ccc4c(c3)CN([C@H](C)c3ccc(OCC(F)(F)F)nc3)CC4)no2)c1
• InChI: InChI=1S/C50H51F7N10O8S2/c1-30(35-7-11-44(58-22-35)72-28-49(52,53)54)65-16-13-33-5-9-40(19-37(33)25-65)76(68,69)63-43-21-42(75-61-43)48(4,51)15-18-67-27-39(24-60-67)46-32(3)74-62-47(46)64-77(70,71)41-10-6-34-14-17-66(26-38(34)20-41)31(2)36-8-12-45(59-23-36)73-29-50(55,56)57/h5-12,19-24,27,30-31H,13-18,25-26,28-29H2,1-4H3,(H,61,63)(H,62,64)/t30-,31-,48?/m1/s1
• InChIKey: GLTKVYGAXLHZDG-ZLQFHHKBSA-N
• XLogP: 9.62
• TPSA: 212.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.14
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-fluoro-4-[4-[5-methyl-3-[[2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-1,2-oxazol-4-yl]pyrazol-1-yl]butan-2-yl]-1,2-oxazol-3-yl]-2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?

The IUPAC name of N-[5-[2-fluoro-4-[4-[5-methyl-3-[[2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-1,2-oxazol-4-yl]pyrazol-1-yl]butan-2-yl]-1,2-oxazol-3-yl]-2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 144893859) is N-[5-[2-fluoro-4-[4-[5-methyl-3-[[2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-1,2-oxazol-4-yl]pyrazol-1-yl]butan-2-yl]-1,2-oxazol-3-yl]-2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

What is the SMILES notation for N-[5-[2-fluoro-4-[4-[5-methyl-3-[[2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-1,2-oxazol-4-yl]pyrazol-1-yl]butan-2-yl]-1,2-oxazol-3-yl]-2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?

The canonical SMILES for N-[5-[2-fluoro-4-[4-[5-methyl-3-[[2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-1,2-oxazol-4-yl]pyrazol-1-yl]butan-2-yl]-1,2-oxazol-3-yl]-2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is Cc1onc(NS(=O)(=O)c2ccc3c(c2)CN([C@H](C)c2ccc(OCC(F)(F)F)nc2)CC3)c1-c1cnn(CCC(C)(F)c2cc(NS(=O)(=O)c3ccc4c(c3)CN([C@H](C)c3ccc(OCC(F)(F)F)nc3)CC4)no2)c1.

What is the InChIKey of N-[5-[2-fluoro-4-[4-[5-methyl-3-[[2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-1,2-oxazol-4-yl]pyrazol-1-yl]butan-2-yl]-1,2-oxazol-3-yl]-2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?

The InChIKey is GLTKVYGAXLHZDG-ZLQFHHKBSA-N. The full InChI is InChI=1S/C50H51F7N10O8S2/c1-30(35-7-11-44(58-22-35)72-28-49(52,53)54)65-16-13-33-5-9-40(19-37(33)25-65)76(68,69)63-43-21-42(75-61-43)48(4,51)15-18-67-27-39(24-60-67)46-32(3)74-62-47(46)64-77(70,71)41-10-6-34-14-17-66(26-38(34)20-41)31(2)36-8-12-45(59-23-36)73-29-50(55,56)57/h5-12,19-24,27,30-31H,13-18,25-26,28-29H2,1-4H3,(H,61,63)(H,62,64)/t30-,31-,48?/m1/s1.

What are the key properties of N-[5-[2-fluoro-4-[4-[5-methyl-3-[[2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-1,2-oxazol-4-yl]pyrazol-1-yl]butan-2-yl]-1,2-oxazol-3-yl]-2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?

N-[5-[2-fluoro-4-[4-[5-methyl-3-[[2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-1,2-oxazol-4-yl]pyrazol-1-yl]butan-2-yl]-1,2-oxazol-3-yl]-2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 1117.14 g/mol, XLogP of 9.62, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-fluoro-4-[4-[5-methyl-3-[[2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]-1,2-oxazol-4-yl]pyrazol-1-yl]butan-2-yl]-1,2-oxazol-3-yl]-2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 144893859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).