1-[(E)-4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid

C47H57F5N12O6 — CID 175758858

IUPAC1-[(E)-4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCn1nc(C)cc1C(=O)/N=c1\n(C)c2cc(C(N)=O)ccc2n1C/C(C)=C(\C)Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cccc(OCCCN3CCC(F)(F)CC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C45H56F2N12O4.C2HF3O2/c1-9-58-36(23-30(5)51-58)41(61)49-43-54(8)35-25-32(40(48)60)15-16-33(35)56(43)26-28(3)29(4)27-57-39-34(53(7)44(57)50-42(62)37-24-31(6)52-59(37)10-2)13-11-14-38(39)63-22-12-19-55-20-17-45(46,47)18-21-55;3-2(4,5)1(6)7/h11,13-16,23-25H,9-10,12,17-22,26-27H2,1-8H3,(H2,48,60);(H,6,7)/b29-28+,49-43+,50-44+;
InChIKeyFAYAAQMRKWTCMT-OSLPKTDTSA-N
MW981.04 g/mol
LogP6.07
Rot. Bonds14

About 1-[(E)-4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid

1-[(E)-4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175758858) has the molecular formula C47H57F5N12O6 and a molecular weight of 981.04 g/mol. Its IUPAC name is 1-[(E)-4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(E)-4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175758858
Molecular FormulaC47H57F5N12O6
Molecular Weight981.04 g/mol
Exact Mass980.44
IUPAC Name1-[(E)-4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCn1nc(C)cc1C(=O)/N=c1\n(C)c2cc(C(N)=O)ccc2n1C/C(C)=C(\C)Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cccc(OCCCN3CCC(F)(F)CC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C45H56F2N12O4.C2HF3O2/c1-9-58-36(23-30(5)51-58)41(61)49-43-54(8)35-25-32(40(48)60)15-16-33(35)56(43)26-28(3)29(4)27-57-39-34(53(7)44(57)50-42(62)37-24-31(6)52-59(37)10-2)13-11-14-38(39)63-22-12-19-55-20-17-45(46,47)18-21-55;3-2(4,5)1(6)7/h11,13-16,23-25H,9-10,12,17-22,26-27H2,1-8H3,(H2,48,60);(H,6,7)/b29-28+,49-43+,50-44+;
InChIKeyFAYAAQMRKWTCMT-OSLPKTDTSA-N
XLogP6.07
TPSA207.08 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.04
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

7-butoxy-1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide
CID 158005689
1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide
CID 138523809
1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide
CID 138523821
N-[1-[(E)-4-[5-butanoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 158614473
1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dihydroxy-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide
CID 155116768
1-[[[5-acetyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]methyl-methylboranyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide
CID 178047436
1-[[1-[1-[[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazol-1-yl]methyl]cyclopropyl]cyclopropyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide
CID 163427826
1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-hydroxy-1-methyl-3H-indol-3-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide
CID 155116733
1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylpentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide
CID 155614161
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide
CID 138535447
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-piperazin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 175827805
N-[1-[(E)-4-[7-(azepan-1-ylmethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 155183823

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(E)-4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 175758858) is 1-[(E)-4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(E)-4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(E)-4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid is CCn1nc(C)cc1C(=O)/N=c1\n(C)c2cc(C(N)=O)ccc2n1C/C(C)=C(\C)Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cccc(OCCCN3CCC(F)(F)CC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(E)-4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FAYAAQMRKWTCMT-OSLPKTDTSA-N. The full InChI is InChI=1S/C45H56F2N12O4.C2HF3O2/c1-9-58-36(23-30(5)51-58)41(61)49-43-54(8)35-25-32(40(48)60)15-16-33(35)56(43)26-28(3)29(4)27-57-39-34(53(7)44(57)50-42(62)37-24-31(6)52-59(37)10-2)13-11-14-38(39)63-22-12-19-55-20-17-45(46,47)18-21-55;3-2(4,5)1(6)7/h11,13-16,23-25H,9-10,12,17-22,26-27H2,1-8H3,(H2,48,60);(H,6,7)/b29-28+,49-43+,50-44+;.
What are the key properties of 1-[(E)-4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid?
1-[(E)-4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 981.04 g/mol, XLogP of 6.07, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175758858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).