sodium;1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;bis(methyl 1-[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate);methyl 1-(6-chloro-2-methylpyrimidin-4-yl)oxycyclopropane-1-carboxylate;sulfur dioxide

C83H82Cl5F4N12NaO19S — CID 158011290

IUPACsodium;1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;bis(methyl 1-[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate);methyl 1-(6-chloro-2-methylpyrimidin-4-yl)oxycyclopropane-1-carboxylate;sulfur dioxide
SMILESCOC(=O)C1(Oc2cc(-c3ccc(Cl)c(F)c3)nc(C)n2)CC1.COC(=O)C1(Oc2cc(-c3ccc(Cl)c(F)c3)nc(C)n2)CC1.COC(=O)C1(Oc2cc(Cl)nc(C)n2)CC1.COC[C@@H]1CCCN1c1nc(OC2(C(=O)OC)CC2)cc(-c2ccc(Cl)c(F)c2)n1.COC[C@@H]1CCCN1c1nc(OC2(C(=O)[O-])CC2)cc(-c2ccc(Cl)c(F)c2)n1.O=S=O.[Na+]
InChIInChI=1S/C21H23ClFN3O4.C20H21ClFN3O4.2C16H14ClFN2O3.C10H11ClN2O3.Na.O2S/c1-28-12-14-4-3-9-26(14)20-24-17(13-5-6-15(22)16(23)10-13)11-18(25-20)30-21(7-8-21)19(27)29-2;1-28-11-13-3-2-8-25(13)19-23-16(12-4-5-14(21)15(22)9-12)10-17(24-19)29-20(6-7-20)18(26)27;2*1-9-19-13(10-3-4-11(17)12(18)7-10)8-14(20-9)23-16(5-6-16)15(21)22-2;1-6-12-7(11)5-8(13-6)16-10(3-4-10)9(14)15-2;;1-3-2/h5-6,10-11,14H,3-4,7-9,12H2,1-2H3;4-5,9-10,13H,2-3,6-8,11H2,1H3,(H,26,27);2*3-4,7-8H,5-6H2,1-2H3;5H,3-4H2,1-2H3;;/q;;;;;+1;/p-1/t14-;13-;;;;;/m00...../s1
InChIKeyFEXLFINSRHMXJB-XJXLJOEMSA-M
MW1859.95 g/mol
LogP10.36
Rot. Bonds25

About sodium;1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;bis(methyl 1-[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate);methyl 1-(6-chloro-2-methylpyrimidin-4-yl)oxycyclopropane-1-carboxylate;sulfur dioxide

sodium;1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;bis(methyl 1-[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate);methyl 1-(6-chloro-2-methylpyrimidin-4-yl)oxycyclopropane-1-carboxylate;sulfur dioxide (PubChem CID 158011290) has the molecular formula C83H82Cl5F4N12NaO19S and a molecular weight of 1859.95 g/mol. Its IUPAC name is sodium;1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;bis(methyl 1-[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate);methyl 1-(6-chloro-2-methylpyrimidin-4-yl)oxycyclopropane-1-carboxylate;sulfur dioxide.

Molecular Properties

Compound Namesodium;1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;bis(methyl 1-[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate);methyl 1-(6-chloro-2-methylpyrimidin-4-yl)oxycyclopropane-1-carboxylate;sulfur dioxide
PubChem CID158011290
Molecular FormulaC83H82Cl5F4N12NaO19S
Molecular Weight1859.95 g/mol
Exact Mass1856.38
IUPAC Namesodium;1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;bis(methyl 1-[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate);methyl 1-(6-chloro-2-methylpyrimidin-4-yl)oxycyclopropane-1-carboxylate;sulfur dioxide
SMILESCOC(=O)C1(Oc2cc(-c3ccc(Cl)c(F)c3)nc(C)n2)CC1.COC(=O)C1(Oc2cc(-c3ccc(Cl)c(F)c3)nc(C)n2)CC1.COC(=O)C1(Oc2cc(Cl)nc(C)n2)CC1.COC[C@@H]1CCCN1c1nc(OC2(C(=O)OC)CC2)cc(-c2ccc(Cl)c(F)c2)n1.COC[C@@H]1CCCN1c1nc(OC2(C(=O)[O-])CC2)cc(-c2ccc(Cl)c(F)c2)n1.O=S=O.[Na+]
InChIInChI=1S/C21H23ClFN3O4.C20H21ClFN3O4.2C16H14ClFN2O3.C10H11ClN2O3.Na.O2S/c1-28-12-14-4-3-9-26(14)20-24-17(13-5-6-15(22)16(23)10-13)11-18(25-20)30-21(7-8-21)19(27)29-2;1-28-11-13-3-2-8-25(13)19-23-16(12-4-5-14(21)15(22)9-12)10-17(24-19)29-20(6-7-20)18(26)27;2*1-9-19-13(10-3-4-11(17)12(18)7-10)8-14(20-9)23-16(5-6-16)15(21)22-2;1-6-12-7(11)5-8(13-6)16-10(3-4-10)9(14)15-2;;1-3-2/h5-6,10-11,14H,3-4,7-9,12H2,1-2H3;4-5,9-10,13H,2-3,6-8,11H2,1H3,(H,26,27);2*3-4,7-8H,5-6H2,1-2H3;5H,3-4H2,1-2H3;;/q;;;;;+1;/p-1/t14-;13-;;;;;/m00...../s1
InChIKeyFEXLFINSRHMXJB-XJXLJOEMSA-M
XLogP10.36
TPSA379.46 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds25
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001859.95
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze sodium;1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;bis(methyl 1-[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate);methyl 1-(6-chloro-2-methylpyrimidin-4-yl)oxycyclopropane-1-carboxylate;sulfur dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;bis(methyl 1-[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate);methyl 1-(6-chloro-2-methylpyrimidin-4-yl)oxycyclopropane-1-carboxylate;sulfur dioxide?
The IUPAC name of sodium;1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;bis(methyl 1-[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate);methyl 1-(6-chloro-2-methylpyrimidin-4-yl)oxycyclopropane-1-carboxylate;sulfur dioxide (CID 158011290) is sodium;1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;bis(methyl 1-[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate);methyl 1-(6-chloro-2-methylpyrimidin-4-yl)oxycyclopropane-1-carboxylate;sulfur dioxide.
What is the SMILES notation for sodium;1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;bis(methyl 1-[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate);methyl 1-(6-chloro-2-methylpyrimidin-4-yl)oxycyclopropane-1-carboxylate;sulfur dioxide?
The canonical SMILES for sodium;1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;bis(methyl 1-[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate);methyl 1-(6-chloro-2-methylpyrimidin-4-yl)oxycyclopropane-1-carboxylate;sulfur dioxide is COC(=O)C1(Oc2cc(-c3ccc(Cl)c(F)c3)nc(C)n2)CC1.COC(=O)C1(Oc2cc(-c3ccc(Cl)c(F)c3)nc(C)n2)CC1.COC(=O)C1(Oc2cc(Cl)nc(C)n2)CC1.COC[C@@H]1CCCN1c1nc(OC2(C(=O)OC)CC2)cc(-c2ccc(Cl)c(F)c2)n1.COC[C@@H]1CCCN1c1nc(OC2(C(=O)[O-])CC2)cc(-c2ccc(Cl)c(F)c2)n1.O=S=O.[Na+].
What is the InChIKey of sodium;1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;bis(methyl 1-[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate);methyl 1-(6-chloro-2-methylpyrimidin-4-yl)oxycyclopropane-1-carboxylate;sulfur dioxide?
The InChIKey is FEXLFINSRHMXJB-XJXLJOEMSA-M. The full InChI is InChI=1S/C21H23ClFN3O4.C20H21ClFN3O4.2C16H14ClFN2O3.C10H11ClN2O3.Na.O2S/c1-28-12-14-4-3-9-26(14)20-24-17(13-5-6-15(22)16(23)10-13)11-18(25-20)30-21(7-8-21)19(27)29-2;1-28-11-13-3-2-8-25(13)19-23-16(12-4-5-14(21)15(22)9-12)10-17(24-19)29-20(6-7-20)18(26)27;2*1-9-19-13(10-3-4-11(17)12(18)7-10)8-14(20-9)23-16(5-6-16)15(21)22-2;1-6-12-7(11)5-8(13-6)16-10(3-4-10)9(14)15-2;;1-3-2/h5-6,10-11,14H,3-4,7-9,12H2,1-2H3;4-5,9-10,13H,2-3,6-8,11H2,1H3,(H,26,27);2*3-4,7-8H,5-6H2,1-2H3;5H,3-4H2,1-2H3;;/q;;;;;+1;/p-1/t14-;13-;;;;;/m00...../s1.
What are the key properties of sodium;1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;bis(methyl 1-[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate);methyl 1-(6-chloro-2-methylpyrimidin-4-yl)oxycyclopropane-1-carboxylate;sulfur dioxide?
sodium;1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;bis(methyl 1-[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate);methyl 1-(6-chloro-2-methylpyrimidin-4-yl)oxycyclopropane-1-carboxylate;sulfur dioxide has a molecular weight of 1859.95 g/mol, XLogP of 10.36, 25 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[6-(4-chloro-3-fluorophenyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;bis(methyl 1-[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate);methyl 1-(6-chloro-2-methylpyrimidin-4-yl)oxycyclopropane-1-carboxylate;sulfur dioxide is sourced from PubChem (CID 158011290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).