2-methyl-N-[2-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

C30H29F3N6O3 — CID 44525058

IUPAC2-methyl-N-[2-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3cccc(-c4cccc(CNCCNC(=O)c5ccnn5C)c4)c3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C28H28N6O.C2HF3O2/c1-19-6-3-11-24-26(19)33-27(32-24)23-10-5-9-22(17-23)21-8-4-7-20(16-21)18-29-14-15-30-28(35)25-12-13-31-34(25)2;3-2(4,5)1(6)7/h3-13,16-17,29H,14-15,18H2,1-2H3,(H,30,35)(H,32,33);(H,6,7)
InChIKeyQREMMWIYXXFHSI-UHFFFAOYSA-N
MW578.60 g/mol
LogP5.09
Rot. Bonds8

About 2-methyl-N-[2-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

2-methyl-N-[2-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44525058) has the molecular formula C30H29F3N6O3 and a molecular weight of 578.60 g/mol. Its IUPAC name is 2-methyl-N-[2-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-N-[2-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44525058
Molecular FormulaC30H29F3N6O3
Molecular Weight578.60 g/mol
Exact Mass578.23
IUPAC Name2-methyl-N-[2-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3cccc(-c4cccc(CNCCNC(=O)c5ccnn5C)c4)c3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C28H28N6O.C2HF3O2/c1-19-6-3-11-24-26(19)33-27(32-24)23-10-5-9-22(17-23)21-8-4-7-20(16-21)18-29-14-15-30-28(35)25-12-13-31-34(25)2;3-2(4,5)1(6)7/h3-13,16-17,29H,14-15,18H2,1-2H3,(H,30,35)(H,32,33);(H,6,7)
InChIKeyQREMMWIYXXFHSI-UHFFFAOYSA-N
XLogP5.09
TPSA124.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-N-[2-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44525058) is 2-methyl-N-[2-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-N-[2-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-N-[2-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1cccc2[nH]c(-c3cccc(-c4cccc(CNCCNC(=O)c5ccnn5C)c4)c3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-N-[2-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QREMMWIYXXFHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O.C2HF3O2/c1-19-6-3-11-24-26(19)33-27(32-24)23-10-5-9-22(17-23)21-8-4-7-20(16-21)18-29-14-15-30-28(35)25-12-13-31-34(25)2;3-2(4,5)1(6)7/h3-13,16-17,29H,14-15,18H2,1-2H3,(H,30,35)(H,32,33);(H,6,7).
What are the key properties of 2-methyl-N-[2-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
2-methyl-N-[2-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 578.60 g/mol, XLogP of 5.09, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).