2-[1-[[6-(3-acetamidopropylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tert-butyl N-[1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-piperazin-1-ylprop-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

C113H106Cl5F15N40O13S5 — CID 158086637

IUPAC2-[1-[[6-(3-acetamidopropylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tert-butyl N-[1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-piperazin-1-ylprop-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(=O)NCCCNc1cc(C(=O)NC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)ncn1.CC(NC(=O)c1cc(-n2cccn2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(C#CCN2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(N2CCC(NC(=O)OC(C)(C)C)C2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(N2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C26H28ClF3N8O4S.C24H22ClF3N8O2S.C22H22ClF3N8O3S.C21H20ClF3N8O2S.C20H14ClF3N8O2S/c1-13(23-32-10-18(43-23)22(40)37-19-7-15(26(28,29)30)16(27)9-31-19)35-21(39)17-8-20(34-12-33-17)38-6-5-14(11-38)36-24(41)42-25(2,3)4;1-14(34-21(37)18-9-15(32-13-33-18)3-2-6-36-7-4-29-5-8-36)23-31-12-19(39-23)22(38)35-20-10-16(24(26,27)28)17(25)11-30-20;1-11(33-19(36)15-7-17(32-10-31-15)28-5-3-4-27-12(2)35)21-30-9-16(38-21)20(37)34-18-6-13(22(24,25)26)14(23)8-29-18;1-11(31-18(34)14-7-17(30-10-29-14)33-4-2-26-3-5-33)20-28-9-15(36-20)19(35)32-16-6-12(21(23,24)25)13(22)8-27-16;1-10(30-17(33)13-6-16(28-9-27-13)32-4-2-3-29-32)19-26-8-14(35-19)18(34)31-15-5-11(20(22,23)24)12(21)7-25-15/h7-10,12-14H,5-6,11H2,1-4H3,(H,35,39)(H,36,41)(H,31,37,40);9-14,29H,4-8H2,1H3,(H,34,37)(H,30,35,38);6-11H,3-5H2,1-2H3,(H,27,35)(H,33,36)(H,28,31,32)(H,29,34,37);6-11,26H,2-5H2,1H3,(H,31,34)(H,27,32,35);2-10H,1H3,(H,30,33)(H,25,31,34)
InChIKeyFNOZZAPAQFBPHO-UHFFFAOYSA-N
MW2854.93 g/mol
LogP18.61
Rot. Bonds35

About 2-[1-[[6-(3-acetamidopropylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tert-butyl N-[1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-piperazin-1-ylprop-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

2-[1-[[6-(3-acetamidopropylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tert-butyl N-[1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-piperazin-1-ylprop-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 158086637) has the molecular formula C113H106Cl5F15N40O13S5 and a molecular weight of 2854.93 g/mol. Its IUPAC name is 2-[1-[[6-(3-acetamidopropylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tert-butyl N-[1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-piperazin-1-ylprop-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[[6-(3-acetamidopropylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tert-butyl N-[1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-piperazin-1-ylprop-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID158086637
Molecular FormulaC113H106Cl5F15N40O13S5
Molecular Weight2854.93 g/mol
Exact Mass2850.57
IUPAC Name2-[1-[[6-(3-acetamidopropylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tert-butyl N-[1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-piperazin-1-ylprop-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(=O)NCCCNc1cc(C(=O)NC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)ncn1.CC(NC(=O)c1cc(-n2cccn2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(C#CCN2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(N2CCC(NC(=O)OC(C)(C)C)C2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(N2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C26H28ClF3N8O4S.C24H22ClF3N8O2S.C22H22ClF3N8O3S.C21H20ClF3N8O2S.C20H14ClF3N8O2S/c1-13(23-32-10-18(43-23)22(40)37-19-7-15(26(28,29)30)16(27)9-31-19)35-21(39)17-8-20(34-12-33-17)38-6-5-14(11-38)36-24(41)42-25(2,3)4;1-14(34-21(37)18-9-15(32-13-33-18)3-2-6-36-7-4-29-5-8-36)23-31-12-19(39-23)22(38)35-20-10-16(24(26,27)28)17(25)11-30-20;1-11(33-19(36)15-7-17(32-10-31-15)28-5-3-4-27-12(2)35)21-30-9-16(38-21)20(37)34-18-6-13(22(24,25)26)14(23)8-29-18;1-11(31-18(34)14-7-17(30-10-29-14)33-4-2-26-3-5-33)20-28-9-15(36-20)19(35)32-16-6-12(21(23,24)25)13(22)8-27-16;1-10(30-17(33)13-6-16(28-9-27-13)32-4-2-3-29-32)19-26-8-14(35-19)18(34)31-15-5-11(20(22,23)24)12(21)7-25-15/h7-10,12-14H,5-6,11H2,1-4H3,(H,35,39)(H,36,41)(H,31,37,40);9-14,29H,4-8H2,1H3,(H,34,37)(H,30,35,38);6-11H,3-5H2,1-2H3,(H,27,35)(H,33,36)(H,28,31,32)(H,29,34,37);6-11,26H,2-5H2,1H3,(H,31,34)(H,27,32,35);2-10H,1H3,(H,30,33)(H,25,31,34)
InChIKeyFNOZZAPAQFBPHO-UHFFFAOYSA-N
XLogP18.61
TPSA679.86 Ų
H-Bond Donors15
H-Bond Acceptors46
Rotatable Bonds35
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002854.93
LogP ≤ 518.61
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[1-[[6-(3-acetamidopropylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tert-butyl N-[1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-piperazin-1-ylprop-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-[[6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 57569472
N-[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]-2-[1-[[6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 129090966
N-[5-chloro-4-[(E)-1,1-difluorobut-2-enyl]-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 129091437
tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide
CID 157115121
2-[4-[6-[2-(azetidin-3-yl)acetyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[5-chloro-6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(2-piperidin-4-ylacetyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(4-piperidin-1-ylbutanoyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide
CID 157170575
CID 157201873
CID 157201873
CID 157651129
CID 157651129
2-[1-[[6-(2-acetamidoethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-4-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-piperidin-4-ylpropyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrrol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 157678747
2-[4-[6-[4-(aminomethyl)piperidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[6-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(4-aminopiperidin-1-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(3-aminopyrrolidin-1-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-(6-piperazin-1-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide
CID 157709229
CID 157770422
CID 157770422
tert-butyl 4-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-(6-piperazin-1-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide
CID 157887340
2-[1-[[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[1-[[6-(3-aminopropylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(piperidin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(piperidin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 157896097

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-(3-acetamidopropylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tert-butyl N-[1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-piperazin-1-ylprop-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-[[6-(3-acetamidopropylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tert-butyl N-[1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-piperazin-1-ylprop-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (CID 158086637) is 2-[1-[[6-(3-acetamidopropylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tert-butyl N-[1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-piperazin-1-ylprop-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-[[6-(3-acetamidopropylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tert-butyl N-[1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-piperazin-1-ylprop-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-[[6-(3-acetamidopropylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tert-butyl N-[1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-piperazin-1-ylprop-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is CC(=O)NCCCNc1cc(C(=O)NC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)ncn1.CC(NC(=O)c1cc(-n2cccn2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(C#CCN2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(N2CCC(NC(=O)OC(C)(C)C)C2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(N2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.
What is the InChIKey of 2-[1-[[6-(3-acetamidopropylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tert-butyl N-[1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-piperazin-1-ylprop-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is FNOZZAPAQFBPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N8O4S.C24H22ClF3N8O2S.C22H22ClF3N8O3S.C21H20ClF3N8O2S.C20H14ClF3N8O2S/c1-13(23-32-10-18(43-23)22(40)37-19-7-15(26(28,29)30)16(27)9-31-19)35-21(39)17-8-20(34-12-33-17)38-6-5-14(11-38)36-24(41)42-25(2,3)4;1-14(34-21(37)18-9-15(32-13-33-18)3-2-6-36-7-4-29-5-8-36)23-31-12-19(39-23)22(38)35-20-10-16(24(26,27)28)17(25)11-30-20;1-11(33-19(36)15-7-17(32-10-31-15)28-5-3-4-27-12(2)35)21-30-9-16(38-21)20(37)34-18-6-13(22(24,25)26)14(23)8-29-18;1-11(31-18(34)14-7-17(30-10-29-14)33-4-2-26-3-5-33)20-28-9-15(36-20)19(35)32-16-6-12(21(23,24)25)13(22)8-27-16;1-10(30-17(33)13-6-16(28-9-27-13)32-4-2-3-29-32)19-26-8-14(35-19)18(34)31-15-5-11(20(22,23)24)12(21)7-25-15/h7-10,12-14H,5-6,11H2,1-4H3,(H,35,39)(H,36,41)(H,31,37,40);9-14,29H,4-8H2,1H3,(H,34,37)(H,30,35,38);6-11H,3-5H2,1-2H3,(H,27,35)(H,33,36)(H,28,31,32)(H,29,34,37);6-11,26H,2-5H2,1H3,(H,31,34)(H,27,32,35);2-10H,1H3,(H,30,33)(H,25,31,34).
What are the key properties of 2-[1-[[6-(3-acetamidopropylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tert-butyl N-[1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-piperazin-1-ylprop-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
2-[1-[[6-(3-acetamidopropylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tert-butyl N-[1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-piperazin-1-ylprop-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 2854.93 g/mol, XLogP of 18.61, 35 rotatable bonds, 15 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-(3-acetamidopropylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tert-butyl N-[1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-piperazin-1-ylprop-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 158086637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).