(2S,4R)-7-[2-[[1-[3-[3-[[[2-[4-[N-carboxy-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]acetyl]-sulfinoamino]methyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene

C52H52ClF10N11O10S2 — CID 174052219

About (2S,4R)-7-[2-[[1-[3-[3-[[[2-[4-[N-carboxy-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]acetyl]-sulfinoamino]methyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene

(2S,4R)-7-[2-[[1-[3-[3-[[[2-[4-[N-carboxy-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]acetyl]-sulfinoamino]methyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (PubChem CID 174052219) has the molecular formula C52H52ClF10N11O10S2 and a molecular weight of 1280.62 g/mol. Its IUPAC name is (2S,4R)-7-[2-[[1-[3-[3-[[[2-[4-[N-carboxy-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]acetyl]-sulfinoamino]methyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.

Molecular Properties

• Compound Name: (2S,4R)-7-[2-[[1-[3-[3-[[[2-[4-[N-carboxy-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]acetyl]-sulfinoamino]methyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
• PubChem CID: 174052219
• Molecular Formula: C52H52ClF10N11O10S2
• Molecular Weight: 1280.62 g/mol
• Exact Mass: 1279.29
• IUPAC Name: (2S,4R)-7-[2-[[1-[3-[3-[[[2-[4-[N-carboxy-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]acetyl]-sulfinoamino]methyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
• SMILES: CC(C)(C)OC(=O)N=C(NC(=O)O)N1CCN(CC(=O)N(Cc2nn(CC(F)(F)F)c3c(-c4ccc(C#CC(C)(C)S(C)(=O)=O)nc4C(Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)ccc(Cl)c23)S(=O)O)CC1
• InChI: InChI=1S/C52H52ClF10N11O10S2/c1-48(2,3)84-47(79)67-45(66-46(77)78)71-15-13-70(14-16-71)24-38(76)74(85(80)81)22-36-40-34(53)10-9-31(42(40)73(68-36)25-50(56,57)58)30-8-7-29(11-12-49(4,5)86(6,82)83)64-41(30)35(19-26-17-27(54)20-28(55)18-26)65-37(75)23-72-44-39(43(69-72)52(61,62)63)32-21-33(32)51(44,59)60/h7-10,17-18,20,32-33,35H,13-16,19,21-25H2,1-6H3,(H,65,75)(H,77,78)(H,80,81)(H,66,67,79)/t32-,33+,35?/m0/s1
• InChIKey: PLKDILFNCRPNSX-KTQZDYDHSA-N
• XLogP: 7.93
• TPSA: 263.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1280.62
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-7-[2-[[1-[3-[3-[[[2-[4-[N-carboxy-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]acetyl]-sulfinoamino]methyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?

The IUPAC name of (2S,4R)-7-[2-[[1-[3-[3-[[[2-[4-[N-carboxy-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]acetyl]-sulfinoamino]methyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (CID 174052219) is (2S,4R)-7-[2-[[1-[3-[3-[[[2-[4-[N-carboxy-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]acetyl]-sulfinoamino]methyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.

What is the SMILES notation for (2S,4R)-7-[2-[[1-[3-[3-[[[2-[4-[N-carboxy-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]acetyl]-sulfinoamino]methyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?

The canonical SMILES for (2S,4R)-7-[2-[[1-[3-[3-[[[2-[4-[N-carboxy-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]acetyl]-sulfinoamino]methyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is CC(C)(C)OC(=O)N=C(NC(=O)O)N1CCN(CC(=O)N(Cc2nn(CC(F)(F)F)c3c(-c4ccc(C#CC(C)(C)S(C)(=O)=O)nc4C(Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)ccc(Cl)c23)S(=O)O)CC1.

What is the InChIKey of (2S,4R)-7-[2-[[1-[3-[3-[[[2-[4-[N-carboxy-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]acetyl]-sulfinoamino]methyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?

The InChIKey is PLKDILFNCRPNSX-KTQZDYDHSA-N. The full InChI is InChI=1S/C52H52ClF10N11O10S2/c1-48(2,3)84-47(79)67-45(66-46(77)78)71-15-13-70(14-16-71)24-38(76)74(85(80)81)22-36-40-34(53)10-9-31(42(40)73(68-36)25-50(56,57)58)30-8-7-29(11-12-49(4,5)86(6,82)83)64-41(30)35(19-26-17-27(54)20-28(55)18-26)65-37(75)23-72-44-39(43(69-72)52(61,62)63)32-21-33(32)51(44,59)60/h7-10,17-18,20,32-33,35H,13-16,19,21-25H2,1-6H3,(H,65,75)(H,77,78)(H,80,81)(H,66,67,79)/t32-,33+,35?/m0/s1.

What are the key properties of (2S,4R)-7-[2-[[1-[3-[3-[[[2-[4-[N-carboxy-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]acetyl]-sulfinoamino]methyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?

(2S,4R)-7-[2-[[1-[3-[3-[[[2-[4-[N-carboxy-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]acetyl]-sulfinoamino]methyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene has a molecular weight of 1280.62 g/mol, XLogP of 7.93, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-7-[2-[[1-[3-[3-[[[2-[4-[N-carboxy-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]acetyl]-sulfinoamino]methyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is sourced from PubChem (CID 174052219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).