(4R,11R,17S)-11-benzyl-4,20-dimethyl-13-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-17-propan-2-yl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione

C35H36F3N9O5S — CID 162625467

About (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-17-propan-2-yl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione

(4R,11R,17S)-11-benzyl-4,20-dimethyl-13-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-17-propan-2-yl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione (PubChem CID 162625467) has the molecular formula C35H36F3N9O5S and a molecular weight of 751.79 g/mol. Its IUPAC name is (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-17-propan-2-yl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione.

Molecular Properties

• Compound Name: (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-17-propan-2-yl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
• PubChem CID: 162625467
• Molecular Formula: C35H36F3N9O5S
• Molecular Weight: 751.79 g/mol
• Exact Mass: 751.25
• IUPAC Name: (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-17-propan-2-yl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
• SMILES: Cc1cc(C(F)(F)F)n2nc(C(=O)N3CC(=O)N[C@@H](C(C)C)c4nc(c(C)o4)C(=O)N[C@H](C)c4nc(cs4)C(=O)N[C@H](Cc4ccccc4)C3)cc2n1
• InChI: InChI=1S/C35H36F3N9O5S/c1-17(2)28-32-44-29(20(5)52-32)31(50)40-19(4)33-42-24(16-53-33)30(49)41-22(12-21-9-7-6-8-10-21)14-46(15-27(48)43-28)34(51)23-13-26-39-18(3)11-25(35(36,37)38)47(26)45-23/h6-11,13,16-17,19,22,28H,12,14-15H2,1-5H3,(H,40,50)(H,41,49)(H,43,48)/t19-,22-,28+/m1/s1
• InChIKey: WWELTMKABCHDOG-VVDSWQSDSA-N
• XLogP: 4.61
• TPSA: 176.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.79
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-17-propan-2-yl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

The IUPAC name of (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-17-propan-2-yl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione (CID 162625467) is (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-17-propan-2-yl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione.

What is the SMILES notation for (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-17-propan-2-yl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

The canonical SMILES for (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-17-propan-2-yl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione is Cc1cc(C(F)(F)F)n2nc(C(=O)N3CC(=O)N[C@@H](C(C)C)c4nc(c(C)o4)C(=O)N[C@H](C)c4nc(cs4)C(=O)N[C@H](Cc4ccccc4)C3)cc2n1.

What is the InChIKey of (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-17-propan-2-yl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

The InChIKey is WWELTMKABCHDOG-VVDSWQSDSA-N. The full InChI is InChI=1S/C35H36F3N9O5S/c1-17(2)28-32-44-29(20(5)52-32)31(50)40-19(4)33-42-24(16-53-33)30(49)41-22(12-21-9-7-6-8-10-21)14-46(15-27(48)43-28)34(51)23-13-26-39-18(3)11-25(35(36,37)38)47(26)45-23/h6-11,13,16-17,19,22,28H,12,14-15H2,1-5H3,(H,40,50)(H,41,49)(H,43,48)/t19-,22-,28+/m1/s1.

What are the key properties of (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-17-propan-2-yl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

(4R,11R,17S)-11-benzyl-4,20-dimethyl-13-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-17-propan-2-yl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione has a molecular weight of 751.79 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-17-propan-2-yl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione is sourced from PubChem (CID 162625467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).