4-methyl-3-(2-pyridin-3-ylethynyl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]benzamide

C20H15F3N4O — CID 155436438

IUPAC4-methyl-3-(2-pyridin-3-ylethynyl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]benzamide
SMILESCc1ccc(C(=O)Nc2ccn(CC(F)(F)F)n2)cc1C#Cc1cccnc1
InChIInChI=1S/C20H15F3N4O/c1-14-4-6-17(11-16(14)7-5-15-3-2-9-24-12-15)19(28)25-18-8-10-27(26-18)13-20(21,22)23/h2-4,6,8-12H,13H2,1H3,(H,25,26,28)
InChIKeyDMENCFZRHSSZPQ-UHFFFAOYSA-N
MW384.36 g/mol
LogP3.80
Rot. Bonds3

About 4-methyl-3-(2-pyridin-3-ylethynyl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]benzamide

4-methyl-3-(2-pyridin-3-ylethynyl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]benzamide (PubChem CID 155436438) has the molecular formula C20H15F3N4O and a molecular weight of 384.36 g/mol. Its IUPAC name is 4-methyl-3-(2-pyridin-3-ylethynyl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-methyl-3-(2-pyridin-3-ylethynyl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]benzamide
PubChem CID155436438
Molecular FormulaC20H15F3N4O
Molecular Weight384.36 g/mol
Exact Mass384.12
IUPAC Name4-methyl-3-(2-pyridin-3-ylethynyl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]benzamide
SMILESCc1ccc(C(=O)Nc2ccn(CC(F)(F)F)n2)cc1C#Cc1cccnc1
InChIInChI=1S/C20H15F3N4O/c1-14-4-6-17(11-16(14)7-5-15-3-2-9-24-12-15)19(28)25-18-8-10-27(26-18)13-20(21,22)23/h2-4,6,8-12H,13H2,1H3,(H,25,26,28)
InChIKeyDMENCFZRHSSZPQ-UHFFFAOYSA-N
XLogP3.80
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(5-methyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-3-(2-pyridin-3-ylethynyl)benzamide
CID 155436101
4-methyl-3-(2-pyridin-3-ylethynyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)benzamide
CID 155436066
N-(1-ethylpyrazol-3-yl)pyridine-3-carboxamide
CID 35286222
[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamic acid
CID 155003739
3-[2-(3-amino-6-fluoroisoquinolin-5-yl)ethynyl]-4-methyl-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]benzamide
CID 138724487
2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone
CID 159744166
1-(5-methyl-2-pyridinyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea
CID 99835817
3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 24826897
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 19403098
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyridine-3-carboxamide
CID 35273830
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11545702
4-chloro-3-(2-phenylethynyl)-N-pyridin-3-ylbenzamide
CID 58791111

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-pyridin-3-ylethynyl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]benzamide?
The IUPAC name of 4-methyl-3-(2-pyridin-3-ylethynyl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]benzamide (CID 155436438) is 4-methyl-3-(2-pyridin-3-ylethynyl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-methyl-3-(2-pyridin-3-ylethynyl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]benzamide?
The canonical SMILES for 4-methyl-3-(2-pyridin-3-ylethynyl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]benzamide is Cc1ccc(C(=O)Nc2ccn(CC(F)(F)F)n2)cc1C#Cc1cccnc1.
What is the InChIKey of 4-methyl-3-(2-pyridin-3-ylethynyl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]benzamide?
The InChIKey is DMENCFZRHSSZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O/c1-14-4-6-17(11-16(14)7-5-15-3-2-9-24-12-15)19(28)25-18-8-10-27(26-18)13-20(21,22)23/h2-4,6,8-12H,13H2,1H3,(H,25,26,28).
What are the key properties of 4-methyl-3-(2-pyridin-3-ylethynyl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]benzamide?
4-methyl-3-(2-pyridin-3-ylethynyl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]benzamide has a molecular weight of 384.36 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-pyridin-3-ylethynyl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 155436438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).