dimethyl-[[6-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;dimethyl-[[6-[1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;ethane;5-[[6-[[hydroxy(methyl)amino]methylidene]-1H-pyrimidin-4-yl]oxy]-N-[5-(trifluoromethyl)pyrazol-3-ylidene]indole-1-carboxamide;5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]indole-1-carboxamide

C83H78F12N28O9+2 — CID 160709378

IUPACdimethyl-[[6-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;dimethyl-[[6-[1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;ethane;5-[[6-[[hydroxy(methyl)amino]methylidene]-1H-pyrimidin-4-yl]oxy]-N-[5-(trifluoromethyl)pyrazol-3-ylidene]indole-1-carboxamide;5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]indole-1-carboxamide
SMILESCC.CC.CN(O)C=C1C=C(Oc2ccc3c(ccn3C(=O)N=C3C=C(C(F)(F)F)N=N3)c2)N=CN1.CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)[nH]n3)c2)ncn1.C[N+](C)=Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)[nH]n3)c2)ncn1.Cn1nc(NC(=O)n2ccc3cc(Oc4cc(C=[N+](C)C)ncn4)ccc32)cc1C(F)(F)F
InChIInChI=1S/C21H18F3N7O2.C20H16F3N7O2.C19H14F3N7O3.C19H16F3N7O2.2C2H6/c1-29(2)11-14-9-19(26-12-25-14)33-15-4-5-16-13(8-15)6-7-31(16)20(32)27-18-10-17(21(22,23)24)30(3)28-18;1-29(2)10-13-8-18(25-11-24-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)26-17-9-16(27-28-17)20(21,22)23;1-28(31)9-12-7-17(24-10-23-12)32-13-2-3-14-11(6-13)4-5-29(14)18(30)25-16-8-15(26-27-16)19(20,21)22;1-23-9-12-7-17(25-10-24-12)31-13-2-3-14-11(6-13)4-5-29(14)18(30)26-16-8-15(27-28-16)19(20,21)22;2*1-2/h4-12H,1-3H3;3-11H,1-2H3,(H,24,25);2-10,31H,1H3,(H,23,24);2-8,10,23H,9H2,1H3,(H2,26,27,28,30);2*1-2H3/p+2
InChIKeyXJBQCNHKKWDRKL-UHFFFAOYSA-P
MW1839.70 g/mol
LogP17.24
Rot. Bonds16

About dimethyl-[[6-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;dimethyl-[[6-[1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;ethane;5-[[6-[[hydroxy(methyl)amino]methylidene]-1H-pyrimidin-4-yl]oxy]-N-[5-(trifluoromethyl)pyrazol-3-ylidene]indole-1-carboxamide;5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]indole-1-carboxamide

dimethyl-[[6-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;dimethyl-[[6-[1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;ethane;5-[[6-[[hydroxy(methyl)amino]methylidene]-1H-pyrimidin-4-yl]oxy]-N-[5-(trifluoromethyl)pyrazol-3-ylidene]indole-1-carboxamide;5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]indole-1-carboxamide (PubChem CID 160709378) has the molecular formula C83H78F12N28O9+2 and a molecular weight of 1839.70 g/mol. Its IUPAC name is dimethyl-[[6-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;dimethyl-[[6-[1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;ethane;5-[[6-[[hydroxy(methyl)amino]methylidene]-1H-pyrimidin-4-yl]oxy]-N-[5-(trifluoromethyl)pyrazol-3-ylidene]indole-1-carboxamide;5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]indole-1-carboxamide.

Molecular Properties

Compound Namedimethyl-[[6-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;dimethyl-[[6-[1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;ethane;5-[[6-[[hydroxy(methyl)amino]methylidene]-1H-pyrimidin-4-yl]oxy]-N-[5-(trifluoromethyl)pyrazol-3-ylidene]indole-1-carboxamide;5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]indole-1-carboxamide
PubChem CID160709378
Molecular FormulaC83H78F12N28O9+2
Molecular Weight1839.70 g/mol
Exact Mass1838.63
IUPAC Namedimethyl-[[6-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;dimethyl-[[6-[1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;ethane;5-[[6-[[hydroxy(methyl)amino]methylidene]-1H-pyrimidin-4-yl]oxy]-N-[5-(trifluoromethyl)pyrazol-3-ylidene]indole-1-carboxamide;5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]indole-1-carboxamide
SMILESCC.CC.CN(O)C=C1C=C(Oc2ccc3c(ccn3C(=O)N=C3C=C(C(F)(F)F)N=N3)c2)N=CN1.CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)[nH]n3)c2)ncn1.C[N+](C)=Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)[nH]n3)c2)ncn1.Cn1nc(NC(=O)n2ccc3cc(Oc4cc(C=[N+](C)C)ncn4)ccc32)cc1C(F)(F)F
InChIInChI=1S/C21H18F3N7O2.C20H16F3N7O2.C19H14F3N7O3.C19H16F3N7O2.2C2H6/c1-29(2)11-14-9-19(26-12-25-14)33-15-4-5-16-13(8-15)6-7-31(16)20(32)27-18-10-17(21(22,23)24)30(3)28-18;1-29(2)10-13-8-18(25-11-24-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)26-17-9-16(27-28-17)20(21,22)23;1-28(31)9-12-7-17(24-10-23-12)32-13-2-3-14-11(6-13)4-5-29(14)18(30)25-16-8-15(26-27-16)19(20,21)22;1-23-9-12-7-17(25-10-24-12)31-13-2-3-14-11(6-13)4-5-29(14)18(30)26-16-8-15(27-28-16)19(20,21)22;2*1-2/h4-12H,1-3H3;3-11H,1-2H3,(H,24,25);2-10,31H,1H3,(H,23,24);2-8,10,23H,9H2,1H3,(H2,26,27,28,30);2*1-2H3/p+2
InChIKeyXJBQCNHKKWDRKL-UHFFFAOYSA-P
XLogP17.24
TPSA416.52 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds16
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001839.70
LogP ≤ 517.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze dimethyl-[[6-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;dimethyl-[[6-[1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;ethane;5-[[6-[[hydroxy(methyl)amino]methylidene]-1H-pyrimidin-4-yl]oxy]-N-[5-(trifluoromethyl)pyrazol-3-ylidene]indole-1-carboxamide;5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]indole-1-carboxamide with MolForge

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Related Compounds

Acrizanib
CID 59394698
N-[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]-5-[[(6S)-6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxamide
CID 56970264
N-[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]-5-[[(6R)-6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxamide
CID 59394091
N-(5-tert-butyl-1H-pyrazol-3-yl)-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 59394170
N-(5-tert-butyl-1H-pyrazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 59394180
5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-N-[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]indole-1-carboxamide
CID 59394364
N-[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 56970466
5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[5-[1-(trifluoromethyl)cyclopropyl]-1H-pyrazol-3-yl]indole-1-carboxamide
CID 59394395
5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]indole-1-carboxamide
CID 59394622
N-(5-propan-2-yl-1H-pyrazol-3-yl)-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 59394643
5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]indole-1-carboxamide
CID 59394679
5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-(5-propan-2-yl-1H-pyrazol-3-yl)indole-1-carboxamide
CID 59394764

Frequently Asked Questions

What is the IUPAC name of dimethyl-[[6-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;dimethyl-[[6-[1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;ethane;5-[[6-[[hydroxy(methyl)amino]methylidene]-1H-pyrimidin-4-yl]oxy]-N-[5-(trifluoromethyl)pyrazol-3-ylidene]indole-1-carboxamide;5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]indole-1-carboxamide?
The IUPAC name of dimethyl-[[6-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;dimethyl-[[6-[1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;ethane;5-[[6-[[hydroxy(methyl)amino]methylidene]-1H-pyrimidin-4-yl]oxy]-N-[5-(trifluoromethyl)pyrazol-3-ylidene]indole-1-carboxamide;5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]indole-1-carboxamide (CID 160709378) is dimethyl-[[6-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;dimethyl-[[6-[1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;ethane;5-[[6-[[hydroxy(methyl)amino]methylidene]-1H-pyrimidin-4-yl]oxy]-N-[5-(trifluoromethyl)pyrazol-3-ylidene]indole-1-carboxamide;5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]indole-1-carboxamide.
What is the SMILES notation for dimethyl-[[6-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;dimethyl-[[6-[1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;ethane;5-[[6-[[hydroxy(methyl)amino]methylidene]-1H-pyrimidin-4-yl]oxy]-N-[5-(trifluoromethyl)pyrazol-3-ylidene]indole-1-carboxamide;5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]indole-1-carboxamide?
The canonical SMILES for dimethyl-[[6-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;dimethyl-[[6-[1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;ethane;5-[[6-[[hydroxy(methyl)amino]methylidene]-1H-pyrimidin-4-yl]oxy]-N-[5-(trifluoromethyl)pyrazol-3-ylidene]indole-1-carboxamide;5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]indole-1-carboxamide is CC.CC.CN(O)C=C1C=C(Oc2ccc3c(ccn3C(=O)N=C3C=C(C(F)(F)F)N=N3)c2)N=CN1.CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)[nH]n3)c2)ncn1.C[N+](C)=Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)[nH]n3)c2)ncn1.Cn1nc(NC(=O)n2ccc3cc(Oc4cc(C=[N+](C)C)ncn4)ccc32)cc1C(F)(F)F.
What is the InChIKey of dimethyl-[[6-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;dimethyl-[[6-[1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;ethane;5-[[6-[[hydroxy(methyl)amino]methylidene]-1H-pyrimidin-4-yl]oxy]-N-[5-(trifluoromethyl)pyrazol-3-ylidene]indole-1-carboxamide;5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]indole-1-carboxamide?
The InChIKey is XJBQCNHKKWDRKL-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H18F3N7O2.C20H16F3N7O2.C19H14F3N7O3.C19H16F3N7O2.2C2H6/c1-29(2)11-14-9-19(26-12-25-14)33-15-4-5-16-13(8-15)6-7-31(16)20(32)27-18-10-17(21(22,23)24)30(3)28-18;1-29(2)10-13-8-18(25-11-24-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)26-17-9-16(27-28-17)20(21,22)23;1-28(31)9-12-7-17(24-10-23-12)32-13-2-3-14-11(6-13)4-5-29(14)18(30)25-16-8-15(26-27-16)19(20,21)22;1-23-9-12-7-17(25-10-24-12)31-13-2-3-14-11(6-13)4-5-29(14)18(30)26-16-8-15(27-28-16)19(20,21)22;2*1-2/h4-12H,1-3H3;3-11H,1-2H3,(H,24,25);2-10,31H,1H3,(H,23,24);2-8,10,23H,9H2,1H3,(H2,26,27,28,30);2*1-2H3/p+2.
What are the key properties of dimethyl-[[6-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;dimethyl-[[6-[1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;ethane;5-[[6-[[hydroxy(methyl)amino]methylidene]-1H-pyrimidin-4-yl]oxy]-N-[5-(trifluoromethyl)pyrazol-3-ylidene]indole-1-carboxamide;5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]indole-1-carboxamide?
dimethyl-[[6-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;dimethyl-[[6-[1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;ethane;5-[[6-[[hydroxy(methyl)amino]methylidene]-1H-pyrimidin-4-yl]oxy]-N-[5-(trifluoromethyl)pyrazol-3-ylidene]indole-1-carboxamide;5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]indole-1-carboxamide has a molecular weight of 1839.70 g/mol, XLogP of 17.24, 16 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[[6-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;dimethyl-[[6-[1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methylidene]azanium;ethane;5-[[6-[[hydroxy(methyl)amino]methylidene]-1H-pyrimidin-4-yl]oxy]-N-[5-(trifluoromethyl)pyrazol-3-ylidene]indole-1-carboxamide;5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]indole-1-carboxamide is sourced from PubChem (CID 160709378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).