2-phosphonooxyethyl 11-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(4-methyl-4-methylsulfonylpent-2-en-2-yl)-3-pyridinyl]-6,6-dioxo-2-(2,2,2-trifluoroethyl)-6λ6-thia-2,3,5-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-5-carboxylate

C43H42F10N7O11PS2 — CID 168916081

About 2-phosphonooxyethyl 11-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(4-methyl-4-methylsulfonylpent-2-en-2-yl)-3-pyridinyl]-6,6-dioxo-2-(2,2,2-trifluoroethyl)-6λ6-thia-2,3,5-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-5-carboxylate

2-phosphonooxyethyl 11-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(4-methyl-4-methylsulfonylpent-2-en-2-yl)-3-pyridinyl]-6,6-dioxo-2-(2,2,2-trifluoroethyl)-6λ6-thia-2,3,5-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-5-carboxylate (PubChem CID 168916081) has the molecular formula C43H42F10N7O11PS2 and a molecular weight of 1117.93 g/mol. Its IUPAC name is 2-phosphonooxyethyl 11-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(4-methyl-4-methylsulfonylpent-2-en-2-yl)-3-pyridinyl]-6,6-dioxo-2-(2,2,2-trifluoroethyl)-6λ6-thia-2,3,5-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-5-carboxylate.

Molecular Properties

• Compound Name: 2-phosphonooxyethyl 11-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(4-methyl-4-methylsulfonylpent-2-en-2-yl)-3-pyridinyl]-6,6-dioxo-2-(2,2,2-trifluoroethyl)-6λ6-thia-2,3,5-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-5-carboxylate
• PubChem CID: 168916081
• Molecular Formula: C43H42F10N7O11PS2
• Molecular Weight: 1117.93 g/mol
• Exact Mass: 1117.20
• IUPAC Name: 2-phosphonooxyethyl 11-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(4-methyl-4-methylsulfonylpent-2-en-2-yl)-3-pyridinyl]-6,6-dioxo-2-(2,2,2-trifluoroethyl)-6λ6-thia-2,3,5-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-5-carboxylate
• SMILES: CC(=CC(C)(C)S(C)(=O)=O)c1ccc(-c2ccc3c4c(nn(CC(F)(F)F)c24)N(C(=O)OCCOP(=O)(O)O)S(=O)(=O)C3)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@H](C)C3)n1
• InChI: InChI=1S/C43H42F10N7O11PS2/c1-21(17-40(3,4)73(5,66)67)30-9-8-27(28-7-6-24-19-74(68,69)60(39(62)70-10-11-71-72(63,64)65)38-33(24)35(28)59(57-38)20-41(46,47)48)34(55-30)31(15-23-13-25(44)16-26(45)14-23)54-32(61)18-58-37-29(12-22(2)42(37,49)50)36(56-58)43(51,52)53/h6-9,13-14,16-17,22,31H,10-12,15,18-20H2,1-5H3,(H,54,61)(H2,63,64,65)/t22-,31+/m1/s1
• InChIKey: AFJLOAYUTCVHDI-UVDDSOTQSA-N
• XLogP: 7.66
• TPSA: 242.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.93
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phosphonooxyethyl 11-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(4-methyl-4-methylsulfonylpent-2-en-2-yl)-3-pyridinyl]-6,6-dioxo-2-(2,2,2-trifluoroethyl)-6λ6-thia-2,3,5-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-5-carboxylate?

The IUPAC name of 2-phosphonooxyethyl 11-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(4-methyl-4-methylsulfonylpent-2-en-2-yl)-3-pyridinyl]-6,6-dioxo-2-(2,2,2-trifluoroethyl)-6λ6-thia-2,3,5-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-5-carboxylate (CID 168916081) is 2-phosphonooxyethyl 11-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(4-methyl-4-methylsulfonylpent-2-en-2-yl)-3-pyridinyl]-6,6-dioxo-2-(2,2,2-trifluoroethyl)-6λ6-thia-2,3,5-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-5-carboxylate.

What is the SMILES notation for 2-phosphonooxyethyl 11-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(4-methyl-4-methylsulfonylpent-2-en-2-yl)-3-pyridinyl]-6,6-dioxo-2-(2,2,2-trifluoroethyl)-6λ6-thia-2,3,5-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-5-carboxylate?

The canonical SMILES for 2-phosphonooxyethyl 11-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(4-methyl-4-methylsulfonylpent-2-en-2-yl)-3-pyridinyl]-6,6-dioxo-2-(2,2,2-trifluoroethyl)-6λ6-thia-2,3,5-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-5-carboxylate is CC(=CC(C)(C)S(C)(=O)=O)c1ccc(-c2ccc3c4c(nn(CC(F)(F)F)c24)N(C(=O)OCCOP(=O)(O)O)S(=O)(=O)C3)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@H](C)C3)n1.

What is the InChIKey of 2-phosphonooxyethyl 11-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(4-methyl-4-methylsulfonylpent-2-en-2-yl)-3-pyridinyl]-6,6-dioxo-2-(2,2,2-trifluoroethyl)-6λ6-thia-2,3,5-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-5-carboxylate?

The InChIKey is AFJLOAYUTCVHDI-UVDDSOTQSA-N. The full InChI is InChI=1S/C43H42F10N7O11PS2/c1-21(17-40(3,4)73(5,66)67)30-9-8-27(28-7-6-24-19-74(68,69)60(39(62)70-10-11-71-72(63,64)65)38-33(24)35(28)59(57-38)20-41(46,47)48)34(55-30)31(15-23-13-25(44)16-26(45)14-23)54-32(61)18-58-37-29(12-22(2)42(37,49)50)36(56-58)43(51,52)53/h6-9,13-14,16-17,22,31H,10-12,15,18-20H2,1-5H3,(H,54,61)(H2,63,64,65)/t22-,31+/m1/s1.

What are the key properties of 2-phosphonooxyethyl 11-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(4-methyl-4-methylsulfonylpent-2-en-2-yl)-3-pyridinyl]-6,6-dioxo-2-(2,2,2-trifluoroethyl)-6λ6-thia-2,3,5-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-5-carboxylate?

2-phosphonooxyethyl 11-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(4-methyl-4-methylsulfonylpent-2-en-2-yl)-3-pyridinyl]-6,6-dioxo-2-(2,2,2-trifluoroethyl)-6λ6-thia-2,3,5-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-5-carboxylate has a molecular weight of 1117.93 g/mol, XLogP of 7.66, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phosphonooxyethyl 11-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(4-methyl-4-methylsulfonylpent-2-en-2-yl)-3-pyridinyl]-6,6-dioxo-2-(2,2,2-trifluoroethyl)-6λ6-thia-2,3,5-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-5-carboxylate is sourced from PubChem (CID 168916081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).