1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C24H26F3N7O — CID 46880124

IUPAC1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2nc3ccccc3n2C)c1
InChIInChI=1S/C24H26F3N7O/c1-28-10-11-29-14-16-6-5-7-17(12-16)34-20(13-21(32-34)24(25,26)27)23(35)30-15-22-31-18-8-3-4-9-19(18)33(22)2/h3-9,12-13,28-29H,10-11,14-15H2,1-2H3,(H,30,35)
InChIKeySHWXIBNHWAGZQI-UHFFFAOYSA-N
MW485.51 g/mol
LogP3.02
Rot. Bonds9

About 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 46880124) has the molecular formula C24H26F3N7O and a molecular weight of 485.51 g/mol. Its IUPAC name is 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID46880124
Molecular FormulaC24H26F3N7O
Molecular Weight485.51 g/mol
Exact Mass485.22
IUPAC Name1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2nc3ccccc3n2C)c1
InChIInChI=1S/C24H26F3N7O/c1-28-10-11-29-14-16-6-5-7-17(12-16)34-20(13-21(32-34)24(25,26)27)23(35)30-15-22-31-18-8-3-4-9-19(18)33(22)2/h3-9,12-13,28-29H,10-11,14-15H2,1-2H3,(H,30,35)
InChIKeySHWXIBNHWAGZQI-UHFFFAOYSA-N
XLogP3.02
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 46880124) is 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2nc3ccccc3n2C)c1.
What is the InChIKey of 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is SHWXIBNHWAGZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O/c1-28-10-11-29-14-16-6-5-7-17(12-16)34-20(13-21(32-34)24(25,26)27)23(35)30-15-22-31-18-8-3-4-9-19(18)33(22)2/h3-9,12-13,28-29H,10-11,14-15H2,1-2H3,(H,30,35).
What are the key properties of 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 485.51 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 46880124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).