4-bromo-N-[3-(2-cyanopropan-2-yl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide

C23H18BrN7O — CID 25172460

IUPAC4-bromo-N-[3-(2-cyanopropan-2-yl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide
SMILESCC(C)(C#N)c1cccc(NC(=O)c2ccc(Br)c(-n3cc(-c4cncnc4)nn3)c2)c1
InChIInChI=1S/C23H18BrN7O/c1-23(2,13-25)17-4-3-5-18(9-17)28-22(32)15-6-7-19(24)21(8-15)31-12-20(29-30-31)16-10-26-14-27-11-16/h3-12,14H,1-2H3,(H,28,32)
InChIKeyNAVIKDFSQSJVSS-UHFFFAOYSA-N
MW488.35 g/mol
LogP4.54
Rot. Bonds5

About 4-bromo-N-[3-(2-cyanopropan-2-yl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide

4-bromo-N-[3-(2-cyanopropan-2-yl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide (PubChem CID 25172460) has the molecular formula C23H18BrN7O and a molecular weight of 488.35 g/mol. Its IUPAC name is 4-bromo-N-[3-(2-cyanopropan-2-yl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-(2-cyanopropan-2-yl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide
PubChem CID25172460
Molecular FormulaC23H18BrN7O
Molecular Weight488.35 g/mol
Exact Mass487.08
IUPAC Name4-bromo-N-[3-(2-cyanopropan-2-yl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide
SMILESCC(C)(C#N)c1cccc(NC(=O)c2ccc(Br)c(-n3cc(-c4cncnc4)nn3)c2)c1
InChIInChI=1S/C23H18BrN7O/c1-23(2,13-25)17-4-3-5-18(9-17)28-22(32)15-6-7-19(24)21(8-15)31-12-20(29-30-31)16-10-26-14-27-11-16/h3-12,14H,1-2H3,(H,28,32)
InChIKeyNAVIKDFSQSJVSS-UHFFFAOYSA-N
XLogP4.54
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.35
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[4-(1-methylpyrazol-4-yl)triazol-1-yl]benzamide
CID 58366978
2-methyl-2-[3-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]propanenitrile
CID 58366797
3-(2-cyanopropan-2-yl)-N-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]benzamide
CID 67356341
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide
CID 58366979
1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide
CID 67007572
4-chloro-1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide
CID 24812016
4-methyl-3-(4-pyridin-3-yltriazol-1-yl)-N-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 58366546
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide
CID 154688758
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]benzamide;hydrochloride
CID 69227970
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-[5-(1H-pyrazol-4-yl)-3-pyridinyl]benzamide
CID 68844911
N-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide
CID 135218375
5-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-N-methylpyridine-3,5-dicarboxamide
CID 69443345

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(2-cyanopropan-2-yl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide?
The IUPAC name of 4-bromo-N-[3-(2-cyanopropan-2-yl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide (CID 25172460) is 4-bromo-N-[3-(2-cyanopropan-2-yl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide.
What is the SMILES notation for 4-bromo-N-[3-(2-cyanopropan-2-yl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide?
The canonical SMILES for 4-bromo-N-[3-(2-cyanopropan-2-yl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide is CC(C)(C#N)c1cccc(NC(=O)c2ccc(Br)c(-n3cc(-c4cncnc4)nn3)c2)c1.
What is the InChIKey of 4-bromo-N-[3-(2-cyanopropan-2-yl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide?
The InChIKey is NAVIKDFSQSJVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN7O/c1-23(2,13-25)17-4-3-5-18(9-17)28-22(32)15-6-7-19(24)21(8-15)31-12-20(29-30-31)16-10-26-14-27-11-16/h3-12,14H,1-2H3,(H,28,32).
What are the key properties of 4-bromo-N-[3-(2-cyanopropan-2-yl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide?
4-bromo-N-[3-(2-cyanopropan-2-yl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide has a molecular weight of 488.35 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(2-cyanopropan-2-yl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide is sourced from PubChem (CID 25172460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).