lithium;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3,4-difluoro-2-(methoxymethoxy)phenyl]methanone;(3aR,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;1,2-difluoro-3-(methoxymethoxy)benzene;1,2-difluoro-3-(methoxymethoxy)benzene-4-ide;2,3-difluorophenol

C60H58Cl2F8LiN7O16 — CID 165035755

About lithium;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3,4-difluoro-2-(methoxymethoxy)phenyl]methanone;(3aR,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;1,2-difluoro-3-(methoxymethoxy)benzene;1,2-difluoro-3-(methoxymethoxy)benzene-4-ide;2,3-difluorophenol

lithium;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3,4-difluoro-2-(methoxymethoxy)phenyl]methanone;(3aR,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;1,2-difluoro-3-(methoxymethoxy)benzene;1,2-difluoro-3-(methoxymethoxy)benzene-4-ide;2,3-difluorophenol (PubChem CID 165035755) has the molecular formula C60H58Cl2F8LiN7O16 and a molecular weight of 1362.99 g/mol. Its IUPAC name is lithium;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3,4-difluoro-2-(methoxymethoxy)phenyl]methanone;(3aR,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;1,2-difluoro-3-(methoxymethoxy)benzene;1,2-difluoro-3-(methoxymethoxy)benzene-4-ide;2,3-difluorophenol.

Molecular Properties

• Compound Name: lithium;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3,4-difluoro-2-(methoxymethoxy)phenyl]methanone;(3aR,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;1,2-difluoro-3-(methoxymethoxy)benzene;1,2-difluoro-3-(methoxymethoxy)benzene-4-ide;2,3-difluorophenol
• PubChem CID: 165035755
• Molecular Formula: C60H58Cl2F8LiN7O16
• Molecular Weight: 1362.99 g/mol
• Exact Mass: 1361.33
• IUPAC Name: lithium;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3,4-difluoro-2-(methoxymethoxy)phenyl]methanone;(3aR,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;1,2-difluoro-3-(methoxymethoxy)benzene;1,2-difluoro-3-(methoxymethoxy)benzene-4-ide;2,3-difluorophenol
• SMILES: COCOc1[c-]ccc(F)c1F.COCOc1c(C(=O)[C@H]2O[C@@H](n3ccc4c(Cl)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)ccc(F)c1F.COCOc1cccc(F)c1F.CON(C)C(=O)C1OC(n2ccc3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@H]12.Oc1cccc(F)c1F.[Li+]
• InChI: InChI=1S/C22H20ClF2N3O6.C16H19ClN4O5.C8H8F2O2.C8H7F2O2.C6H4F2O.Li/c1-22(2)33-17-16(14(29)10-4-5-12(24)13(25)15(10)31-9-30-3)32-21(18(17)34-22)28-7-6-11-19(23)26-8-27-20(11)28;1-16(2)25-9-10(14(22)20(3)23-4)24-15(11(9)26-16)21-6-5-8-12(17)18-7-19-13(8)21;2*1-11-5-12-7-4-2-3-6(9)8(7)10;7-4-2-1-3-5(9)6(4)8;/h4-8,16-18,21H,9H2,1-3H3;5-7,9-11,15H,1-4H3;2-4H,5H2,1H3;2-3H,5H2,1H3;1-3,9H;/q;;;-1;;+1/t16-,17-,18-,21-;9-,10?,11-,15?;;;;/m11..../s1
• InChIKey: LJSVTKCXOXZUHG-WURKWSPGSA-N
• XLogP: 7.54
• TPSA: 239.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1362.99
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3,4-difluoro-2-(methoxymethoxy)phenyl]methanone;(3aR,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;1,2-difluoro-3-(methoxymethoxy)benzene;1,2-difluoro-3-(methoxymethoxy)benzene-4-ide;2,3-difluorophenol?

The IUPAC name of lithium;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3,4-difluoro-2-(methoxymethoxy)phenyl]methanone;(3aR,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;1,2-difluoro-3-(methoxymethoxy)benzene;1,2-difluoro-3-(methoxymethoxy)benzene-4-ide;2,3-difluorophenol (CID 165035755) is lithium;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3,4-difluoro-2-(methoxymethoxy)phenyl]methanone;(3aR,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;1,2-difluoro-3-(methoxymethoxy)benzene;1,2-difluoro-3-(methoxymethoxy)benzene-4-ide;2,3-difluorophenol.

What is the SMILES notation for lithium;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3,4-difluoro-2-(methoxymethoxy)phenyl]methanone;(3aR,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;1,2-difluoro-3-(methoxymethoxy)benzene;1,2-difluoro-3-(methoxymethoxy)benzene-4-ide;2,3-difluorophenol?

The canonical SMILES for lithium;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3,4-difluoro-2-(methoxymethoxy)phenyl]methanone;(3aR,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;1,2-difluoro-3-(methoxymethoxy)benzene;1,2-difluoro-3-(methoxymethoxy)benzene-4-ide;2,3-difluorophenol is COCOc1[c-]ccc(F)c1F.COCOc1c(C(=O)[C@H]2O[C@@H](n3ccc4c(Cl)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)ccc(F)c1F.COCOc1cccc(F)c1F.CON(C)C(=O)C1OC(n2ccc3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@H]12.Oc1cccc(F)c1F.[Li+].

What is the InChIKey of lithium;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3,4-difluoro-2-(methoxymethoxy)phenyl]methanone;(3aR,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;1,2-difluoro-3-(methoxymethoxy)benzene;1,2-difluoro-3-(methoxymethoxy)benzene-4-ide;2,3-difluorophenol?

The InChIKey is LJSVTKCXOXZUHG-WURKWSPGSA-N. The full InChI is InChI=1S/C22H20ClF2N3O6.C16H19ClN4O5.C8H8F2O2.C8H7F2O2.C6H4F2O.Li/c1-22(2)33-17-16(14(29)10-4-5-12(24)13(25)15(10)31-9-30-3)32-21(18(17)34-22)28-7-6-11-19(23)26-8-27-20(11)28;1-16(2)25-9-10(14(22)20(3)23-4)24-15(11(9)26-16)21-6-5-8-12(17)18-7-19-13(8)21;2*1-11-5-12-7-4-2-3-6(9)8(7)10;7-4-2-1-3-5(9)6(4)8;/h4-8,16-18,21H,9H2,1-3H3;5-7,9-11,15H,1-4H3;2-4H,5H2,1H3;2-3H,5H2,1H3;1-3,9H;/q;;;-1;;+1/t16-,17-,18-,21-;9-,10?,11-,15?;;;;/m11..../s1.

What are the key properties of lithium;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3,4-difluoro-2-(methoxymethoxy)phenyl]methanone;(3aR,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;1,2-difluoro-3-(methoxymethoxy)benzene;1,2-difluoro-3-(methoxymethoxy)benzene-4-ide;2,3-difluorophenol?

lithium;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3,4-difluoro-2-(methoxymethoxy)phenyl]methanone;(3aR,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;1,2-difluoro-3-(methoxymethoxy)benzene;1,2-difluoro-3-(methoxymethoxy)benzene-4-ide;2,3-difluorophenol has a molecular weight of 1362.99 g/mol, XLogP of 7.54, 15 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3,4-difluoro-2-(methoxymethoxy)phenyl]methanone;(3aR,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;1,2-difluoro-3-(methoxymethoxy)benzene;1,2-difluoro-3-(methoxymethoxy)benzene-4-ide;2,3-difluorophenol is sourced from PubChem (CID 165035755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).