(2S,4R)-7-[2-[[(1S)-1-[3-[4-chloro-3-[[[3-[2-[2-[[(1R)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-6-di(propan-2-yloxy)phosphoryloxy-4-methylphenyl]-3-methylbutanoyl]-sulfinatoamino]methyl]-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

C63H65ClF10N8O15PS2- — CID 174052573

About (2S,4R)-7-[2-[[(1S)-1-[3-[4-chloro-3-[[[3-[2-[2-[[(1R)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-6-di(propan-2-yloxy)phosphoryloxy-4-methylphenyl]-3-methylbutanoyl]-sulfinatoamino]methyl]-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-[[(1S)-1-[3-[4-chloro-3-[[[3-[2-[2-[[(1R)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-6-di(propan-2-yloxy)phosphoryloxy-4-methylphenyl]-3-methylbutanoyl]-sulfinatoamino]methyl]-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 174052573) has the molecular formula C63H65ClF10N8O15PS2- and a molecular weight of 1494.79 g/mol. Its IUPAC name is (2S,4R)-7-[2-[[(1S)-1-[3-[4-chloro-3-[[[3-[2-[2-[[(1R)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-6-di(propan-2-yloxy)phosphoryloxy-4-methylphenyl]-3-methylbutanoyl]-sulfinatoamino]methyl]-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-[[(1S)-1-[3-[4-chloro-3-[[[3-[2-[2-[[(1R)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-6-di(propan-2-yloxy)phosphoryloxy-4-methylphenyl]-3-methylbutanoyl]-sulfinatoamino]methyl]-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: 174052573
• Molecular Formula: C63H65ClF10N8O15PS2-
• Molecular Weight: 1494.79 g/mol
• Exact Mass: 1493.33
• IUPAC Name: (2S,4R)-7-[2-[[(1S)-1-[3-[4-chloro-3-[[[3-[2-[2-[[(1R)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-6-di(propan-2-yloxy)phosphoryloxy-4-methylphenyl]-3-methylbutanoyl]-sulfinatoamino]methyl]-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: Cc1cc(CC(=O)N[C@H](CC(=O)O)C(=O)O)c(C(C)(C)CC(=O)N(Cc2nn(CC(F)(F)F)c3c(-c4ccc(C#CC(C)(C)S(C)(=O)=O)nc4[C@H](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-])c(OP(=O)(OC(C)C)OC(C)C)c1
• InChI: InChI=1S/C63H66ClF10N8O15PS2/c1-30(2)95-98(90,96-31(3)4)97-46-18-32(5)17-34(22-47(83)77-44(58(88)89)25-50(86)87)53(46)59(6,7)26-49(85)82(99(91)92)27-45-52-42(64)14-13-39(55(52)81(78-45)29-61(67,68)69)38-12-11-37(15-16-60(8,9)100(10,93)94)75-54(38)43(21-33-19-35(65)23-36(66)20-33)76-48(84)28-80-57-51(56(79-80)63(72,73)74)40-24-41(40)62(57,70)71/h11-14,17-20,23,30-31,40-41,43-44H,21-22,24-29H2,1-10H3,(H,76,84)(H,77,83)(H,86,87)(H,88,89)(H,91,92)/p-1/t40-,41+,43-,44+/m0/s1
• InChIKey: AYBPPIKWVXPUCD-NSAWYPEJSA-M
• XLogP: 11.01
• TPSA: 320.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1494.79
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', '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-[[(1S)-1-[3-[4-chloro-3-[[[3-[2-[2-[[(1R)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-6-di(propan-2-yloxy)phosphoryloxy-4-methylphenyl]-3-methylbutanoyl]-sulfinatoamino]methyl]-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-[[(1S)-1-[3-[4-chloro-3-[[[3-[2-[2-[[(1R)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-6-di(propan-2-yloxy)phosphoryloxy-4-methylphenyl]-3-methylbutanoyl]-sulfinatoamino]methyl]-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 174052573) is (2S,4R)-7-[2-[[(1S)-1-[3-[4-chloro-3-[[[3-[2-[2-[[(1R)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-6-di(propan-2-yloxy)phosphoryloxy-4-methylphenyl]-3-methylbutanoyl]-sulfinatoamino]methyl]-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-[[(1S)-1-[3-[4-chloro-3-[[[3-[2-[2-[[(1R)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-6-di(propan-2-yloxy)phosphoryloxy-4-methylphenyl]-3-methylbutanoyl]-sulfinatoamino]methyl]-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-[[(1S)-1-[3-[4-chloro-3-[[[3-[2-[2-[[(1R)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-6-di(propan-2-yloxy)phosphoryloxy-4-methylphenyl]-3-methylbutanoyl]-sulfinatoamino]methyl]-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 Cc1cc(CC(=O)N[C@H](CC(=O)O)C(=O)O)c(C(C)(C)CC(=O)N(Cc2nn(CC(F)(F)F)c3c(-c4ccc(C#CC(C)(C)S(C)(=O)=O)nc4[C@H](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-])c(OP(=O)(OC(C)C)OC(C)C)c1.

What is the InChIKey of (2S,4R)-7-[2-[[(1S)-1-[3-[4-chloro-3-[[[3-[2-[2-[[(1R)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-6-di(propan-2-yloxy)phosphoryloxy-4-methylphenyl]-3-methylbutanoyl]-sulfinatoamino]methyl]-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 AYBPPIKWVXPUCD-NSAWYPEJSA-M. The full InChI is InChI=1S/C63H66ClF10N8O15PS2/c1-30(2)95-98(90,96-31(3)4)97-46-18-32(5)17-34(22-47(83)77-44(58(88)89)25-50(86)87)53(46)59(6,7)26-49(85)82(99(91)92)27-45-52-42(64)14-13-39(55(52)81(78-45)29-61(67,68)69)38-12-11-37(15-16-60(8,9)100(10,93)94)75-54(38)43(21-33-19-35(65)23-36(66)20-33)76-48(84)28-80-57-51(56(79-80)63(72,73)74)40-24-41(40)62(57,70)71/h11-14,17-20,23,30-31,40-41,43-44H,21-22,24-29H2,1-10H3,(H,76,84)(H,77,83)(H,86,87)(H,88,89)(H,91,92)/p-1/t40-,41+,43-,44+/m0/s1.

What are the key properties of (2S,4R)-7-[2-[[(1S)-1-[3-[4-chloro-3-[[[3-[2-[2-[[(1R)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-6-di(propan-2-yloxy)phosphoryloxy-4-methylphenyl]-3-methylbutanoyl]-sulfinatoamino]methyl]-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-[[(1S)-1-[3-[4-chloro-3-[[[3-[2-[2-[[(1R)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-6-di(propan-2-yloxy)phosphoryloxy-4-methylphenyl]-3-methylbutanoyl]-sulfinatoamino]methyl]-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 1494.79 g/mol, XLogP of 11.01, 27 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-7-[2-[[(1S)-1-[3-[4-chloro-3-[[[3-[2-[2-[[(1R)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-6-di(propan-2-yloxy)phosphoryloxy-4-methylphenyl]-3-methylbutanoyl]-sulfinatoamino]methyl]-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 174052573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).