N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide

C19H19FN2O — CID 66570997

IUPACN-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide
SMILESCN(C(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)C
InChIInChI=1S/C19H19FN2O/c1-19(2,3)22(4)18(23)17-11-10-15(13-21-17)9-8-14-6-5-7-16(20)12-14/h5-7,10-13H,1-4H3
InChIKeyVUVIRIKCQGNTPJ-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.49
Rot. Bonds1

About N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide

N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide (PubChem CID 66570997) has the molecular formula C19H19FN2O and a molecular weight of 310.37 g/mol. Its IUPAC name is N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide
PubChem CID66570997
Molecular FormulaC19H19FN2O
Molecular Weight310.37 g/mol
Exact Mass310.15
IUPAC NameN-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide
SMILESCN(C(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)C
InChIInChI=1S/C19H19FN2O/c1-19(2,3)22(4)18(23)17-11-10-15(13-21-17)9-8-14-6-5-7-16(20)12-14/h5-7,10-13H,1-4H3
InChIKeyVUVIRIKCQGNTPJ-UHFFFAOYSA-N
XLogP3.49
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,3-Dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone
CID 24808495
Bupicomide
CID 31447
Lsn2463359
CID 72551298
Kdoam-25
CID 91810435
Piberaline
CID 65975
VU0424465
CID 53384864
N-(3-(trifluoromethyl)phenyl)pyridine-2-carboxamide
CID 2306530
N-(3,5-bis(trifluoromethyl)benzyl)-N,7-dimethyl-8-oxo-5-p-tolyl-7,8-dihydro-1,7-naphthyridine-6-carboxamide
CID 9871754
N'-{(E)-[4-(dimethylamino)phenyl]methylidene}pyridine-2-carbohydrazide
CID 6878849
Picolinic acid, 2-benzylhydrazide
CID 73101
(5-Phenyl-4,5-dihydro-1H-pyrazol-1-yl)(pyridin-2-yl)methanone
CID 3078470
7-Methyl-8-oxo-5-P-tolyl-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (S)-[(S)-1-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methyl-amide (enantiomeric mix)
CID 10053205

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide (CID 66570997) is N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide is CN(C(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide?
The InChIKey is VUVIRIKCQGNTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O/c1-19(2,3)22(4)18(23)17-11-10-15(13-21-17)9-8-14-6-5-7-16(20)12-14/h5-7,10-13H,1-4H3.
What are the key properties of N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide?
N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide has a molecular weight of 310.37 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 66570997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).