sodium;chloromethyl carbonochloridate;chloromethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;(E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid;iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;(E)-4-oxopent-2-enoic acid;iodide

C137H126Cl3F16I2N24NaO19 — CID 157490533

IUPACsodium;chloromethyl carbonochloridate;chloromethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;(E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid;iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;(E)-4-oxopent-2-enoic acid;iodide
SMILESCC(=O)/C=C/C(=O)O.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCCl)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCI)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCOC(=O)/C=C/C(=O)O)CN(c1ncc(C(F)(F)F)cn1)CC2.O=C(Cl)OCCl.[I-].[Na+]
InChIInChI=1S/C36H32F4N6O7.C32H29ClF4N6O3.C32H29F4IN6O3.C30H28F4N6O.C5H6O3.C2H2Cl2O2.HI.Na/c1-4-20-7-6-8-21(5-2)30(20)46-31(25-18-44(13-12-27(25)43-46)34-41-16-22(17-42-34)36(38,39)40)24-15-26(37)33(51-3)32-23(24)11-14-45(32)35(50)53-19-52-29(49)10-9-28(47)48;1-4-18-7-6-8-19(5-2)26(18)43-27(22-13-24(34)29(45-3)28-21(22)9-12-42(28)31(44)46-17-33)23-16-41(11-10-25(23)40-43)30-38-14-20(15-39-30)32(35,36)37;1-4-18-7-6-8-19(5-2)26(18)43-27(22-13-24(33)29(45-3)28-21(22)9-12-42(28)31(44)46-17-37)23-16-41(11-10-25(23)40-43)30-38-14-20(15-39-30)32(34,35)36;1-4-17-7-6-8-18(5-2)26(17)40-27(21-13-23(31)28(41-3)25-20(21)9-11-35-25)22-16-39(12-10-24(22)38-40)29-36-14-19(15-37-29)30(32,33)34;1-4(6)2-3-5(7)8;3-1-6-2(4)5;;/h6-11,14-17H,4-5,12-13,18-19H2,1-3H3,(H,47,48);2*6-9,12-15H,4-5,10-11,16-17H2,1-3H3;6-9,11,13-15,35H,4-5,10,12,16H2,1-3H3;2-3H,1H3,(H,7,8);1H2;1H;/q;;;;;;;+1/p-1/b10-9+;;;;3-2+;;;
InChIKeyBXFILPXWEYLMDS-IQVHQUANSA-M
MW3099.79 g/mol
LogP23.55
Rot. Bonds33

About sodium;chloromethyl carbonochloridate;chloromethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;(E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid;iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;(E)-4-oxopent-2-enoic acid;iodide

sodium;chloromethyl carbonochloridate;chloromethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;(E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid;iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;(E)-4-oxopent-2-enoic acid;iodide (PubChem CID 157490533) has the molecular formula C137H126Cl3F16I2N24NaO19 and a molecular weight of 3099.79 g/mol. Its IUPAC name is sodium;chloromethyl carbonochloridate;chloromethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;(E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid;iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;(E)-4-oxopent-2-enoic acid;iodide.

Molecular Properties

Compound Namesodium;chloromethyl carbonochloridate;chloromethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;(E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid;iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;(E)-4-oxopent-2-enoic acid;iodide
PubChem CID157490533
Molecular FormulaC137H126Cl3F16I2N24NaO19
Molecular Weight3099.79 g/mol
Exact Mass3096.64
IUPAC Namesodium;chloromethyl carbonochloridate;chloromethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;(E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid;iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;(E)-4-oxopent-2-enoic acid;iodide
SMILESCC(=O)/C=C/C(=O)O.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCCl)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCI)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCOC(=O)/C=C/C(=O)O)CN(c1ncc(C(F)(F)F)cn1)CC2.O=C(Cl)OCCl.[I-].[Na+]
InChIInChI=1S/C36H32F4N6O7.C32H29ClF4N6O3.C32H29F4IN6O3.C30H28F4N6O.C5H6O3.C2H2Cl2O2.HI.Na/c1-4-20-7-6-8-21(5-2)30(20)46-31(25-18-44(13-12-27(25)43-46)34-41-16-22(17-42-34)36(38,39)40)24-15-26(37)33(51-3)32-23(24)11-14-45(32)35(50)53-19-52-29(49)10-9-28(47)48;1-4-18-7-6-8-19(5-2)26(18)43-27(22-13-24(34)29(45-3)28-21(22)9-12-42(28)31(44)46-17-33)23-16-41(11-10-25(23)40-43)30-38-14-20(15-39-30)32(35,36)37;1-4-18-7-6-8-19(5-2)26(18)43-27(22-13-24(33)29(45-3)28-21(22)9-12-42(28)31(44)46-17-37)23-16-41(11-10-25(23)40-43)30-38-14-20(15-39-30)32(34,35)36;1-4-17-7-6-8-18(5-2)26(17)40-27(21-13-23(31)28(41-3)25-20(21)9-11-35-25)22-16-39(12-10-24(22)38-40)29-36-14-19(15-37-29)30(32,33)34;1-4(6)2-3-5(7)8;3-1-6-2(4)5;;/h6-11,14-17H,4-5,12-13,18-19H2,1-3H3,(H,47,48);2*6-9,12-15H,4-5,10-11,16-17H2,1-3H3;6-9,11,13-15,35H,4-5,10,12,16H2,1-3H3;2-3H,1H3,(H,7,8);1H2;1H;/q;;;;;;;+1/p-1/b10-9+;;;;3-2+;;;
InChIKeyBXFILPXWEYLMDS-IQVHQUANSA-M
XLogP23.55
TPSA478.03 Ų
H-Bond Donors3
H-Bond Acceptors40
Rotatable Bonds33
Heavy Atoms202
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003099.79
LogP ≤ 523.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze sodium;chloromethyl carbonochloridate;chloromethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;(E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid;iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;(E)-4-oxopent-2-enoic acid;iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;chloromethyl carbonochloridate;chloromethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;(E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid;iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;(E)-4-oxopent-2-enoic acid;iodide?
The IUPAC name of sodium;chloromethyl carbonochloridate;chloromethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;(E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid;iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;(E)-4-oxopent-2-enoic acid;iodide (CID 157490533) is sodium;chloromethyl carbonochloridate;chloromethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;(E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid;iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;(E)-4-oxopent-2-enoic acid;iodide.
What is the SMILES notation for sodium;chloromethyl carbonochloridate;chloromethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;(E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid;iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;(E)-4-oxopent-2-enoic acid;iodide?
The canonical SMILES for sodium;chloromethyl carbonochloridate;chloromethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;(E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid;iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;(E)-4-oxopent-2-enoic acid;iodide is CC(=O)/C=C/C(=O)O.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCCl)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCI)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCOC(=O)/C=C/C(=O)O)CN(c1ncc(C(F)(F)F)cn1)CC2.O=C(Cl)OCCl.[I-].[Na+].
What is the InChIKey of sodium;chloromethyl carbonochloridate;chloromethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;(E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid;iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;(E)-4-oxopent-2-enoic acid;iodide?
The InChIKey is BXFILPXWEYLMDS-IQVHQUANSA-M. The full InChI is InChI=1S/C36H32F4N6O7.C32H29ClF4N6O3.C32H29F4IN6O3.C30H28F4N6O.C5H6O3.C2H2Cl2O2.HI.Na/c1-4-20-7-6-8-21(5-2)30(20)46-31(25-18-44(13-12-27(25)43-46)34-41-16-22(17-42-34)36(38,39)40)24-15-26(37)33(51-3)32-23(24)11-14-45(32)35(50)53-19-52-29(49)10-9-28(47)48;1-4-18-7-6-8-19(5-2)26(18)43-27(22-13-24(34)29(45-3)28-21(22)9-12-42(28)31(44)46-17-33)23-16-41(11-10-25(23)40-43)30-38-14-20(15-39-30)32(35,36)37;1-4-18-7-6-8-19(5-2)26(18)43-27(22-13-24(33)29(45-3)28-21(22)9-12-42(28)31(44)46-17-37)23-16-41(11-10-25(23)40-43)30-38-14-20(15-39-30)32(34,35)36;1-4-17-7-6-8-18(5-2)26(17)40-27(21-13-23(31)28(41-3)25-20(21)9-11-35-25)22-16-39(12-10-24(22)38-40)29-36-14-19(15-37-29)30(32,33)34;1-4(6)2-3-5(7)8;3-1-6-2(4)5;;/h6-11,14-17H,4-5,12-13,18-19H2,1-3H3,(H,47,48);2*6-9,12-15H,4-5,10-11,16-17H2,1-3H3;6-9,11,13-15,35H,4-5,10,12,16H2,1-3H3;2-3H,1H3,(H,7,8);1H2;1H;/q;;;;;;;+1/p-1/b10-9+;;;;3-2+;;;.
What are the key properties of sodium;chloromethyl carbonochloridate;chloromethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;(E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid;iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;(E)-4-oxopent-2-enoic acid;iodide?
sodium;chloromethyl carbonochloridate;chloromethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;(E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid;iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;(E)-4-oxopent-2-enoic acid;iodide has a molecular weight of 3099.79 g/mol, XLogP of 23.55, 33 rotatable bonds, 3 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;chloromethyl carbonochloridate;chloromethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;2-(2,6-diethylphenyl)-3-(6-fluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;(E)-4-[[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid;iodomethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate;(E)-4-oxopent-2-enoic acid;iodide is sourced from PubChem (CID 157490533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).