3-cyano-5-fluoro-N-[(1S)-1-[5-(methylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide

C17H15FN8O — CID 156721555

IUPAC3-cyano-5-fluoro-N-[(1S)-1-[5-(methylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCNc1nc([C@H](C)NC(=O)c2cc(F)cc(C#N)c2)n(-c2ncccn2)n1
InChIInChI=1S/C17H15FN8O/c1-10(23-15(27)12-6-11(9-19)7-13(18)8-12)14-24-16(20-2)25-26(14)17-21-4-3-5-22-17/h3-8,10H,1-2H3,(H,20,25)(H,23,27)/t10-/m0/s1
InChIKeyNSSYIQSEXDOVAH-JTQLQIEISA-N
MW366.36 g/mol
LogP1.60
Rot. Bonds5

About 3-cyano-5-fluoro-N-[(1S)-1-[5-(methylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide

3-cyano-5-fluoro-N-[(1S)-1-[5-(methylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 156721555) has the molecular formula C17H15FN8O and a molecular weight of 366.36 g/mol. Its IUPAC name is 3-cyano-5-fluoro-N-[(1S)-1-[5-(methylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-cyano-5-fluoro-N-[(1S)-1-[5-(methylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID156721555
Molecular FormulaC17H15FN8O
Molecular Weight366.36 g/mol
Exact Mass366.14
IUPAC Name3-cyano-5-fluoro-N-[(1S)-1-[5-(methylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCNc1nc([C@H](C)NC(=O)c2cc(F)cc(C#N)c2)n(-c2ncccn2)n1
InChIInChI=1S/C17H15FN8O/c1-10(23-15(27)12-6-11(9-19)7-13(18)8-12)14-24-16(20-2)25-26(14)17-21-4-3-5-22-17/h3-8,10H,1-2H3,(H,20,25)(H,23,27)/t10-/m0/s1
InChIKeyNSSYIQSEXDOVAH-JTQLQIEISA-N
XLogP1.60
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-cyano-5-fluoro-N-[(1S)-1-[5-(methylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[5-[(1S)-1-[(3-cyano-5-fluorobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838795
3-(2-cyanopropan-2-yl)-N-[1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 159807655
ethane;N-[(1S)-1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 156721596
3-cyclopropyl-5-fluoro-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide;sulfane
CID 162169965
3-cyano-N-[(1S)-1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 135185441
3-bromo-5-cyano-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 164936065
3-chloro-N-[1-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide
CID 167323620
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane
CID 163604754
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,4,5-trifluorobenzamide
CID 162496253
3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 135195146
5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-N-(dimethylaminomethylidene)-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide
CID 162507073
N-[1-[3-(5-cyano-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]ethyl]-3,5-bis(difluoromethyl)benzamide
CID 166107257

Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-fluoro-N-[(1S)-1-[5-(methylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 3-cyano-5-fluoro-N-[(1S)-1-[5-(methylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 156721555) is 3-cyano-5-fluoro-N-[(1S)-1-[5-(methylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 3-cyano-5-fluoro-N-[(1S)-1-[5-(methylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 3-cyano-5-fluoro-N-[(1S)-1-[5-(methylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide is CNc1nc([C@H](C)NC(=O)c2cc(F)cc(C#N)c2)n(-c2ncccn2)n1.
What is the InChIKey of 3-cyano-5-fluoro-N-[(1S)-1-[5-(methylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is NSSYIQSEXDOVAH-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15FN8O/c1-10(23-15(27)12-6-11(9-19)7-13(18)8-12)14-24-16(20-2)25-26(14)17-21-4-3-5-22-17/h3-8,10H,1-2H3,(H,20,25)(H,23,27)/t10-/m0/s1.
What are the key properties of 3-cyano-5-fluoro-N-[(1S)-1-[5-(methylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide?
3-cyano-5-fluoro-N-[(1S)-1-[5-(methylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 366.36 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-fluoro-N-[(1S)-1-[5-(methylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 156721555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).