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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Related Compounds

N-[4-methyl-3-(2-trimethylsilylethynyl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 164572625
4-methyl-3-[2-[1-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 135126413
N-[4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 135125889
4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-methyl-N-propylbutan-1-amine
CID 142379639
1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea
CID 87044584
3-[2-[2-[[3-methoxy-1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 154640444
N-(1-methylbenzimidazol-5-yl)-4-(trifluoromethyl)benzamide
CID 110728545
phenyl N-[4-[5-(2-methoxyethoxy)benzimidazol-1-yl]phenyl]carbamate
CID 130424447
N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 155253604
6-(2-methoxyethylamino)-2-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109364749
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11545702
N-[2-(2-methoxyethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 150263020

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).