5-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)thiophene-2-carboxamide

C22H15BrF3N5OS — CID 155968723

IUPAC5-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)c(Br)s2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C22H15BrF3N5OS/c1-12-4-5-14(29-20(32)18-10-15(19(23)33-18)22(24,25)26)9-17(12)31-21-28-8-6-16(30-21)13-3-2-7-27-11-13/h2-11H,1H3,(H,29,32)(H,28,30,31)
InChIKeyMCGWYRFVIBMDDO-UHFFFAOYSA-N
MW534.36 g/mol
LogP6.69
Rot. Bonds5

About 5-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)thiophene-2-carboxamide

5-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)thiophene-2-carboxamide (PubChem CID 155968723) has the molecular formula C22H15BrF3N5OS and a molecular weight of 534.36 g/mol. Its IUPAC name is 5-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)thiophene-2-carboxamide
PubChem CID155968723
Molecular FormulaC22H15BrF3N5OS
Molecular Weight534.36 g/mol
Exact Mass533.01
IUPAC Name5-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)c(Br)s2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C22H15BrF3N5OS/c1-12-4-5-14(29-20(32)18-10-15(19(23)33-18)22(24,25)26)9-17(12)31-21-28-8-6-16(30-21)13-3-2-7-27-11-13/h2-11H,1H3,(H,29,32)(H,28,30,31)
InChIKeyMCGWYRFVIBMDDO-UHFFFAOYSA-N
XLogP6.69
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.36
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)thiophene-2-carboxamide 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

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrobromide
CID 66555548
4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731
4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)benzenediazonium tetrafluoroborate
CID 134883424
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 10298544
N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-2-(trifluoromethyl)benzamide
CID 141117667
4-(2-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 11756741
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethylsulfanyl)pyridine-3-carboxamide
CID 11648694
3-(ethylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide
CID 10051332
4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11341590
N-[4-(ethenylsulfonylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 25126230
1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea
CID 135393863
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butanamide
CID 20772083

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)thiophene-2-carboxamide (CID 155968723) is 5-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)thiophene-2-carboxamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)c(Br)s2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 5-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)thiophene-2-carboxamide?
The InChIKey is MCGWYRFVIBMDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF3N5OS/c1-12-4-5-14(29-20(32)18-10-15(19(23)33-18)22(24,25)26)9-17(12)31-21-28-8-6-16(30-21)13-3-2-7-27-11-13/h2-11H,1H3,(H,29,32)(H,28,30,31).
What are the key properties of 5-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)thiophene-2-carboxamide?
5-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)thiophene-2-carboxamide has a molecular weight of 534.36 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 155968723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).