(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-2-[[(1R,2R)-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxooctan-2-yl]carbamate

C43H54F7N7O9S — CID 129106864

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-2-[[(1R,2R)-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxooctan-2-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-2-[[(1R,2R)-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxooctan-2-yl]carbamate (PubChem CID 129106864) has the molecular formula C43H54F7N7O9S and a molecular weight of 978.00 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-2-[[(1R,2R)-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxooctan-2-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-2-[[(1R,2R)-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxooctan-2-yl]carbamate
• PubChem CID: 129106864
• Molecular Formula: C43H54F7N7O9S
• Molecular Weight: 978.00 g/mol
• Exact Mass: 977.36
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-2-[[(1R,2R)-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxooctan-2-yl]carbamate
• SMILES: CCC[C@@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N1C[C@H](Oc2cc(-n3ccc(C(F)(F)F)n3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(CF)CC2)C[C@H]1C
• InChI: InChI=1S/C43H54F7N7O9S/c1-8-9-23(2)16-24(3)34(52-38(61)66-39(5,6)43(48,49)50)36(59)56-21-27(18-30(56)35(58)53-41(20-25(41)4)37(60)55-67(62,63)40(22-44)13-14-40)65-31-19-33(57-15-12-32(54-57)42(45,46)47)51-29-17-26(64-7)10-11-28(29)31/h10-12,15,17,19,23-25,27,30,34H,8-9,13-14,16,18,20-22H2,1-7H3,(H,52,61)(H,53,58)(H,55,60)/t23-,24-,25-,27-,30+,34+,41-/m1/s1
• InChIKey: BURCPAQYDRCKII-ZOSKCKNISA-N
• XLogP: 6.54
• TPSA: 200.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.00
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-2-[[(1R,2R)-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxooctan-2-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-2-[[(1R,2R)-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxooctan-2-yl]carbamate (CID 129106864) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-2-[[(1R,2R)-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxooctan-2-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-2-[[(1R,2R)-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxooctan-2-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-2-[[(1R,2R)-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxooctan-2-yl]carbamate is CCC[C@@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N1C[C@H](Oc2cc(-n3ccc(C(F)(F)F)n3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(CF)CC2)C[C@H]1C.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-2-[[(1R,2R)-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxooctan-2-yl]carbamate?

The InChIKey is BURCPAQYDRCKII-ZOSKCKNISA-N. The full InChI is InChI=1S/C43H54F7N7O9S/c1-8-9-23(2)16-24(3)34(52-38(61)66-39(5,6)43(48,49)50)36(59)56-21-27(18-30(56)35(58)53-41(20-25(41)4)37(60)55-67(62,63)40(22-44)13-14-40)65-31-19-33(57-15-12-32(54-57)42(45,46)47)51-29-17-26(64-7)10-11-28(29)31/h10-12,15,17,19,23-25,27,30,34H,8-9,13-14,16,18,20-22H2,1-7H3,(H,52,61)(H,53,58)(H,55,60)/t23-,24-,25-,27-,30+,34+,41-/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-2-[[(1R,2R)-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxooctan-2-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-2-[[(1R,2R)-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxooctan-2-yl]carbamate has a molecular weight of 978.00 g/mol, XLogP of 6.54, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-2-[[(1R,2R)-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxooctan-2-yl]carbamate is sourced from PubChem (CID 129106864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).