N-[3-[2-[1-[1-(2-methoxyethyl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C29H23F3N6O2 — CID 135125890

IUPACN-[3-[2-[1-[1-(2-methoxyethyl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOCCn1cc(-n2cnc3cc(C#Cc4cc(NC(=O)c5cc(C(F)(F)F)ccn5)ccc4C)ccc32)cn1
InChIInChI=1S/C29H23F3N6O2/c1-19-3-7-23(36-28(39)26-15-22(9-10-33-26)29(30,31)32)14-21(19)6-4-20-5-8-27-25(13-20)34-18-38(27)24-16-35-37(17-24)11-12-40-2/h3,5,7-10,13-18H,11-12H2,1-2H3,(H,36,39)
InChIKeyKDTFZDUVMYXLFL-UHFFFAOYSA-N
MW544.54 g/mol
LogP5.24
Rot. Bonds6

About N-[3-[2-[1-[1-(2-methoxyethyl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[3-[2-[1-[1-(2-methoxyethyl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 135125890) has the molecular formula C29H23F3N6O2 and a molecular weight of 544.54 g/mol. Its IUPAC name is N-[3-[2-[1-[1-(2-methoxyethyl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[1-[1-(2-methoxyethyl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID135125890
Molecular FormulaC29H23F3N6O2
Molecular Weight544.54 g/mol
Exact Mass544.18
IUPAC NameN-[3-[2-[1-[1-(2-methoxyethyl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOCCn1cc(-n2cnc3cc(C#Cc4cc(NC(=O)c5cc(C(F)(F)F)ccn5)ccc4C)ccc32)cn1
InChIInChI=1S/C29H23F3N6O2/c1-19-3-7-23(36-28(39)26-15-22(9-10-33-26)29(30,31)32)14-21(19)6-4-20-5-8-27-25(13-20)34-18-38(27)24-16-35-37(17-24)11-12-40-2/h3,5,7-10,13-18H,11-12H2,1-2H3,(H,36,39)
InChIKeyKDTFZDUVMYXLFL-UHFFFAOYSA-N
XLogP5.24
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[1-[1-(2-methoxyethyl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-[2-[1-[1-(2-methoxyethyl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 135125890) is N-[3-[2-[1-[1-(2-methoxyethyl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[2-[1-[1-(2-methoxyethyl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[2-[1-[1-(2-methoxyethyl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is COCCn1cc(-n2cnc3cc(C#Cc4cc(NC(=O)c5cc(C(F)(F)F)ccn5)ccc4C)ccc32)cn1.
What is the InChIKey of N-[3-[2-[1-[1-(2-methoxyethyl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is KDTFZDUVMYXLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O2/c1-19-3-7-23(36-28(39)26-15-22(9-10-33-26)29(30,31)32)14-21(19)6-4-20-5-8-27-25(13-20)34-18-38(27)24-16-35-37(17-24)11-12-40-2/h3,5,7-10,13-18H,11-12H2,1-2H3,(H,36,39).
What are the key properties of N-[3-[2-[1-[1-(2-methoxyethyl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[3-[2-[1-[1-(2-methoxyethyl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 544.54 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[1-[1-(2-methoxyethyl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 135125890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).