4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzamide

C28H21F3N6O — CID 174444600

IUPAC4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C28H21F3N6O/c1-18-6-7-19(15-23(18)36-27-33-12-10-22(35-27)20-5-4-11-32-17-20)26(38)34-24-16-21(28(29,30)31)8-9-25(24)37-13-2-3-14-37/h2-17H,1H3,(H,34,38)(H,33,35,36)
InChIKeyHCPRXIQBKFNKMK-UHFFFAOYSA-N
MW514.51 g/mol
LogP6.65
Rot. Bonds6

About 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 174444600) has the molecular formula C28H21F3N6O and a molecular weight of 514.51 g/mol. Its IUPAC name is 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzamide
PubChem CID174444600
Molecular FormulaC28H21F3N6O
Molecular Weight514.51 g/mol
Exact Mass514.17
IUPAC Name4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C28H21F3N6O/c1-18-6-7-19(15-23(18)36-27-33-12-10-22(35-27)20-5-4-11-32-17-20)26(38)34-24-16-21(28(29,30)31)8-9-25(24)37-13-2-3-14-37/h2-17H,1H3,(H,34,38)(H,33,35,36)
InChIKeyHCPRXIQBKFNKMK-UHFFFAOYSA-N
XLogP6.65
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-[2-methyl-6-(4-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 164898147
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 158097560
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrobromide
CID 66555548
N-methyl-3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-2-(trifluoromethyl)benzamide
CID 151840920
4-(2-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 11756741
4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11341590
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,2,2-trifluoroacetic acid
CID 171390255
N-(4-chlorophenyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11281472
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 10298544
4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731
N-[3-[5-deuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide
CID 154024534
3-(ethylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide
CID 10051332

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzamide (CID 174444600) is 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HCPRXIQBKFNKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N6O/c1-18-6-7-19(15-23(18)36-27-33-12-10-22(35-27)20-5-4-11-32-17-20)26(38)34-24-16-21(28(29,30)31)8-9-25(24)37-13-2-3-14-37/h2-17H,1H3,(H,34,38)(H,33,35,36).
What are the key properties of 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 514.51 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 174444600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).