N-[2-[[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

C29H26F4N6O3 — CID 44525072

IUPACN-[2-[[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1nccc1C(=O)NCCNCc1ccc(-c2ccc(-c3nc4ccc(F)cc4[nH]3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H25FN6O.C2HF3O2/c1-34-25(12-13-31-34)27(35)30-15-14-29-17-18-2-4-19(5-3-18)20-6-8-21(9-7-20)26-32-23-11-10-22(28)16-24(23)33-26;3-2(4,5)1(6)7/h2-13,16,29H,14-15,17H2,1H3,(H,30,35)(H,32,33);(H,6,7)
InChIKeySCRODJKAVIUVMM-UHFFFAOYSA-N
MW582.56 g/mol
LogP4.92
Rot. Bonds8

About N-[2-[[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

N-[2-[[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44525072) has the molecular formula C29H26F4N6O3 and a molecular weight of 582.56 g/mol. Its IUPAC name is N-[2-[[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44525072
Molecular FormulaC29H26F4N6O3
Molecular Weight582.56 g/mol
Exact Mass582.20
IUPAC NameN-[2-[[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1nccc1C(=O)NCCNCc1ccc(-c2ccc(-c3nc4ccc(F)cc4[nH]3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H25FN6O.C2HF3O2/c1-34-25(12-13-31-34)27(35)30-15-14-29-17-18-2-4-19(5-3-18)20-6-8-21(9-7-20)26-32-23-11-10-22(28)16-24(23)33-26;3-2(4,5)1(6)7/h2-13,16,29H,14-15,17H2,1H3,(H,30,35)(H,32,33);(H,6,7)
InChIKeySCRODJKAVIUVMM-UHFFFAOYSA-N
XLogP4.92
TPSA124.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.56
LogP ≤ 54.92
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 N-[2-[[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44525072) is N-[2-[[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is Cn1nccc1C(=O)NCCNCc1ccc(-c2ccc(-c3nc4ccc(F)cc4[nH]3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SCRODJKAVIUVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O.C2HF3O2/c1-34-25(12-13-31-34)27(35)30-15-14-29-17-18-2-4-19(5-3-18)20-6-8-21(9-7-20)26-32-23-11-10-22(28)16-24(23)33-26;3-2(4,5)1(6)7/h2-13,16,29H,14-15,17H2,1H3,(H,30,35)(H,32,33);(H,6,7).
What are the key properties of N-[2-[[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-[[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 582.56 g/mol, XLogP of 4.92, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).