disodium;chloro(chloromethoxy)methane;chloromethoxymethyl cyclohexanecarboxylate;cyclohexanecarboxylic acid;cyclohexylmethanone;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxymethyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methanolate;hydroxide

C78H103Cl3F6N11Na2O16- — CID 159135755

IUPACdisodium;chloro(chloromethoxy)methane;chloromethoxymethyl cyclohexanecarboxylate;cyclohexanecarboxylic acid;cyclohexylmethanone;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxymethyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methanolate;hydroxide
SMILESCCCn1c(=O)c2c(n(CC)c1=O)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COCOC(=O)C2CCCCC2)n(CC)c1=O.C[O-].ClCOCCl.O=C(O)C1CCCCC1.O=C(OCOCCl)C1CCCCC1.O=[C-]C1CCCCC1.[Na+].[Na+].[OH-]
InChIInChI=1S/C30H35F3N6O5.C22H22F3N5O2.C9H15ClO3.C7H12O2.C7H11O.C2H4Cl2O.CH3O.2Na.H2O/c1-3-13-38-27(40)24-26(37(4-2)29(38)42)35-25(39(24)18-43-19-44-28(41)21-10-6-5-7-11-21)22-15-34-36(17-22)16-20-9-8-12-23(14-20)30(31,32)33;1-3-8-30-20(31)17-10-18(27-19(17)29(4-2)21(30)32)15-11-26-28(13-15)12-14-6-5-7-16(9-14)22(23,24)25;10-6-12-7-13-9(11)8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6;8-6-7-4-2-1-3-5-7;3-1-5-2-4;1-2;;;/h8-9,12,14-15,17,21H,3-7,10-11,13,16,18-19H2,1-2H3;5-7,9,11,13H,3-4,8,10,12H2,1-2H3;8H,1-7H2;6H,1-5H2,(H,8,9);7H,1-5H2;1-2H2;1H3;;;1H2/q;;;;-1;;-1;2*+1;/p-1
InChIKeyOSFJYPRTNKUBBP-UHFFFAOYSA-M
MW1717.07 g/mol
LogP7.97
Rot. Bonds25

About disodium;chloro(chloromethoxy)methane;chloromethoxymethyl cyclohexanecarboxylate;cyclohexanecarboxylic acid;cyclohexylmethanone;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxymethyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methanolate;hydroxide

disodium;chloro(chloromethoxy)methane;chloromethoxymethyl cyclohexanecarboxylate;cyclohexanecarboxylic acid;cyclohexylmethanone;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxymethyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methanolate;hydroxide (PubChem CID 159135755) has the molecular formula C78H103Cl3F6N11Na2O16- and a molecular weight of 1717.07 g/mol. Its IUPAC name is disodium;chloro(chloromethoxy)methane;chloromethoxymethyl cyclohexanecarboxylate;cyclohexanecarboxylic acid;cyclohexylmethanone;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxymethyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methanolate;hydroxide.

Molecular Properties

Compound Namedisodium;chloro(chloromethoxy)methane;chloromethoxymethyl cyclohexanecarboxylate;cyclohexanecarboxylic acid;cyclohexylmethanone;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxymethyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methanolate;hydroxide
PubChem CID159135755
Molecular FormulaC78H103Cl3F6N11Na2O16-
Molecular Weight1717.07 g/mol
Exact Mass1714.64
IUPAC Namedisodium;chloro(chloromethoxy)methane;chloromethoxymethyl cyclohexanecarboxylate;cyclohexanecarboxylic acid;cyclohexylmethanone;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxymethyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methanolate;hydroxide
SMILESCCCn1c(=O)c2c(n(CC)c1=O)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COCOC(=O)C2CCCCC2)n(CC)c1=O.C[O-].ClCOCCl.O=C(O)C1CCCCC1.O=C(OCOCCl)C1CCCCC1.O=[C-]C1CCCCC1.[Na+].[Na+].[OH-]
InChIInChI=1S/C30H35F3N6O5.C22H22F3N5O2.C9H15ClO3.C7H12O2.C7H11O.C2H4Cl2O.CH3O.2Na.H2O/c1-3-13-38-27(40)24-26(37(4-2)29(38)42)35-25(39(24)18-43-19-44-28(41)21-10-6-5-7-11-21)22-15-34-36(17-22)16-20-9-8-12-23(14-20)30(31,32)33;1-3-8-30-20(31)17-10-18(27-19(17)29(4-2)21(30)32)15-11-26-28(13-15)12-14-6-5-7-16(9-14)22(23,24)25;10-6-12-7-13-9(11)8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6;8-6-7-4-2-1-3-5-7;3-1-5-2-4;1-2;;;/h8-9,12,14-15,17,21H,3-7,10-11,13,16,18-19H2,1-2H3;5-7,9,11,13H,3-4,8,10,12H2,1-2H3;8H,1-7H2;6H,1-5H2,(H,8,9);7H,1-5H2;1-2H2;1H3;;;1H2/q;;;;-1;;-1;2*+1;/p-1
InChIKeyOSFJYPRTNKUBBP-UHFFFAOYSA-M
XLogP7.97
TPSA341.54 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds25
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001717.07
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze disodium;chloro(chloromethoxy)methane;chloromethoxymethyl cyclohexanecarboxylate;cyclohexanecarboxylic acid;cyclohexylmethanone;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxymethyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methanolate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;chloro(chloromethoxy)methane;chloromethoxymethyl cyclohexanecarboxylate;cyclohexanecarboxylic acid;cyclohexylmethanone;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxymethyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methanolate;hydroxide?
The IUPAC name of disodium;chloro(chloromethoxy)methane;chloromethoxymethyl cyclohexanecarboxylate;cyclohexanecarboxylic acid;cyclohexylmethanone;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxymethyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methanolate;hydroxide (CID 159135755) is disodium;chloro(chloromethoxy)methane;chloromethoxymethyl cyclohexanecarboxylate;cyclohexanecarboxylic acid;cyclohexylmethanone;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxymethyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methanolate;hydroxide.
What is the SMILES notation for disodium;chloro(chloromethoxy)methane;chloromethoxymethyl cyclohexanecarboxylate;cyclohexanecarboxylic acid;cyclohexylmethanone;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxymethyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methanolate;hydroxide?
The canonical SMILES for disodium;chloro(chloromethoxy)methane;chloromethoxymethyl cyclohexanecarboxylate;cyclohexanecarboxylic acid;cyclohexylmethanone;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxymethyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methanolate;hydroxide is CCCn1c(=O)c2c(n(CC)c1=O)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COCOC(=O)C2CCCCC2)n(CC)c1=O.C[O-].ClCOCCl.O=C(O)C1CCCCC1.O=C(OCOCCl)C1CCCCC1.O=[C-]C1CCCCC1.[Na+].[Na+].[OH-].
What is the InChIKey of disodium;chloro(chloromethoxy)methane;chloromethoxymethyl cyclohexanecarboxylate;cyclohexanecarboxylic acid;cyclohexylmethanone;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxymethyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methanolate;hydroxide?
The InChIKey is OSFJYPRTNKUBBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H35F3N6O5.C22H22F3N5O2.C9H15ClO3.C7H12O2.C7H11O.C2H4Cl2O.CH3O.2Na.H2O/c1-3-13-38-27(40)24-26(37(4-2)29(38)42)35-25(39(24)18-43-19-44-28(41)21-10-6-5-7-11-21)22-15-34-36(17-22)16-20-9-8-12-23(14-20)30(31,32)33;1-3-8-30-20(31)17-10-18(27-19(17)29(4-2)21(30)32)15-11-26-28(13-15)12-14-6-5-7-16(9-14)22(23,24)25;10-6-12-7-13-9(11)8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6;8-6-7-4-2-1-3-5-7;3-1-5-2-4;1-2;;;/h8-9,12,14-15,17,21H,3-7,10-11,13,16,18-19H2,1-2H3;5-7,9,11,13H,3-4,8,10,12H2,1-2H3;8H,1-7H2;6H,1-5H2,(H,8,9);7H,1-5H2;1-2H2;1H3;;;1H2/q;;;;-1;;-1;2*+1;/p-1.
What are the key properties of disodium;chloro(chloromethoxy)methane;chloromethoxymethyl cyclohexanecarboxylate;cyclohexanecarboxylic acid;cyclohexylmethanone;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxymethyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methanolate;hydroxide?
disodium;chloro(chloromethoxy)methane;chloromethoxymethyl cyclohexanecarboxylate;cyclohexanecarboxylic acid;cyclohexylmethanone;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxymethyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methanolate;hydroxide has a molecular weight of 1717.07 g/mol, XLogP of 7.97, 25 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;chloro(chloromethoxy)methane;chloromethoxymethyl cyclohexanecarboxylate;cyclohexanecarboxylic acid;cyclohexylmethanone;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxymethyl cyclohexanecarboxylate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methanolate;hydroxide is sourced from PubChem (CID 159135755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).