(2S,4R)-7-[2-[[(1S)-1-[3-[4-chloro-3-[[[4-[2-di(propan-2-yloxy)phosphoryloxy-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxopentyl]-sulfinoamino]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

C63H69ClF10N7O12PS2 — CID 170169652

About (2S,4R)-7-[2-[[(1S)-1-[3-[4-chloro-3-[[[4-[2-di(propan-2-yloxy)phosphoryloxy-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxopentyl]-sulfinoamino]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-[[[4-[2-di(propan-2-yloxy)phosphoryloxy-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxopentyl]-sulfinoamino]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 170169652) has the molecular formula C63H69ClF10N7O12PS2 and a molecular weight of 1436.82 g/mol. Its IUPAC name is (2S,4R)-7-[2-[[(1S)-1-[3-[4-chloro-3-[[[4-[2-di(propan-2-yloxy)phosphoryloxy-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxopentyl]-sulfinoamino]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-[[[4-[2-di(propan-2-yloxy)phosphoryloxy-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxopentyl]-sulfinoamino]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: 170169652
• Molecular Formula: C63H69ClF10N7O12PS2
• Molecular Weight: 1436.82 g/mol
• Exact Mass: 1435.37
• IUPAC Name: (2S,4R)-7-[2-[[(1S)-1-[3-[4-chloro-3-[[[4-[2-di(propan-2-yloxy)phosphoryloxy-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxopentyl]-sulfinoamino]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)OC(C)(C)C)c(C(C)CC(=O)CN(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/C63H69ClF10N7O12PS2/c1-32(2)91-94(85,92-33(3)4)93-49-20-34(5)19-37(25-51(84)90-59(7,8)9)52(49)35(6)21-41(82)28-79(95(86)87)29-48-54-46(64)16-15-43(56(54)81(77-48)31-61(67,68)69)42-14-13-40(17-18-60(10,11)96(12,88)89)75-55(42)47(24-36-22-38(65)26-39(66)23-36)76-50(83)30-80-58-53(57(78-80)63(72,73)74)44-27-45(44)62(58,70)71/h13-16,19-20,22-23,26,32-33,35,44-45,47H,21,24-25,27-31H2,1-12H3,(H,76,83)(H,86,87)/t35?,44-,45+,47-/m0/s1
• InChIKey: WCKAODSPHKMITM-RBHIEIESSA-N
• XLogP: 13.52
• TPSA: 240.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1436.82
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-[[[4-[2-di(propan-2-yloxy)phosphoryloxy-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxopentyl]-sulfinoamino]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-[[[4-[2-di(propan-2-yloxy)phosphoryloxy-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxopentyl]-sulfinoamino]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 170169652) is (2S,4R)-7-[2-[[(1S)-1-[3-[4-chloro-3-[[[4-[2-di(propan-2-yloxy)phosphoryloxy-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxopentyl]-sulfinoamino]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-[[[4-[2-di(propan-2-yloxy)phosphoryloxy-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxopentyl]-sulfinoamino]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-[[[4-[2-di(propan-2-yloxy)phosphoryloxy-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxopentyl]-sulfinoamino]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)OC(C)(C)C)c(C(C)CC(=O)CN(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-[[[4-[2-di(propan-2-yloxy)phosphoryloxy-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxopentyl]-sulfinoamino]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 WCKAODSPHKMITM-RBHIEIESSA-N. The full InChI is InChI=1S/C63H69ClF10N7O12PS2/c1-32(2)91-94(85,92-33(3)4)93-49-20-34(5)19-37(25-51(84)90-59(7,8)9)52(49)35(6)21-41(82)28-79(95(86)87)29-48-54-46(64)16-15-43(56(54)81(77-48)31-61(67,68)69)42-14-13-40(17-18-60(10,11)96(12,88)89)75-55(42)47(24-36-22-38(65)26-39(66)23-36)76-50(83)30-80-58-53(57(78-80)63(72,73)74)44-27-45(44)62(58,70)71/h13-16,19-20,22-23,26,32-33,35,44-45,47H,21,24-25,27-31H2,1-12H3,(H,76,83)(H,86,87)/t35?,44-,45+,47-/m0/s1.

What are the key properties of (2S,4R)-7-[2-[[(1S)-1-[3-[4-chloro-3-[[[4-[2-di(propan-2-yloxy)phosphoryloxy-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxopentyl]-sulfinoamino]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-[[[4-[2-di(propan-2-yloxy)phosphoryloxy-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxopentyl]-sulfinoamino]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 1436.82 g/mol, XLogP of 13.52, 25 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-7-[2-[[(1S)-1-[3-[4-chloro-3-[[[4-[2-di(propan-2-yloxy)phosphoryloxy-4-methyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxopentyl]-sulfinoamino]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 170169652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).