N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethylsulfonyl)pyridine-3-carboxamide

C23H17F3N6O3S — CID 11677939

IUPACN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethylsulfonyl)pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cncc(S(=O)(=O)C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C23H17F3N6O3S/c1-14-4-5-17(30-21(33)16-9-18(13-28-12-16)36(34,35)23(24,25)26)10-20(14)32-22-29-8-6-19(31-22)15-3-2-7-27-11-15/h2-13H,1H3,(H,30,33)(H,29,31,32)
InChIKeyDRESBJXJNOOFPI-UHFFFAOYSA-N
MW514.49 g/mol
LogP4.53
Rot. Bonds6

About N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethylsulfonyl)pyridine-3-carboxamide

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethylsulfonyl)pyridine-3-carboxamide (PubChem CID 11677939) has the molecular formula C23H17F3N6O3S and a molecular weight of 514.49 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethylsulfonyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethylsulfonyl)pyridine-3-carboxamide
PubChem CID11677939
Molecular FormulaC23H17F3N6O3S
Molecular Weight514.49 g/mol
Exact Mass514.10
IUPAC NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethylsulfonyl)pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cncc(S(=O)(=O)C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C23H17F3N6O3S/c1-14-4-5-17(30-21(33)16-9-18(13-28-12-16)36(34,35)23(24,25)26)10-20(14)32-22-29-8-6-19(31-22)15-3-2-7-27-11-15/h2-13H,1H3,(H,30,33)(H,29,31,32)
InChIKeyDRESBJXJNOOFPI-UHFFFAOYSA-N
XLogP4.53
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.49
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(5-fluoropyridin-2-yl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide
CID 90153688
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Type II inhibitor, 2
CID 11518032
N-[4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Phenyl]-3-Pyridinecarboxamide
CID 4327
N-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)pyridine-3-carboxamide
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6-[(5-fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 155517004
6-[(5-Fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)pyridine-3-carboxamide
CID 155546008
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide
CID 25128184
US10450297, Example 77
CID 57584800
4-amino-N-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide
CID 44425867
4,6-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-methylsulfinylanilino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide
CID 57395818
N-methyl-6-[(4-methyl-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)pyridine-3-carboxamide
CID 75201718

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethylsulfonyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethylsulfonyl)pyridine-3-carboxamide (CID 11677939) is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethylsulfonyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethylsulfonyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethylsulfonyl)pyridine-3-carboxamide is Cc1ccc(NC(=O)c2cncc(S(=O)(=O)C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethylsulfonyl)pyridine-3-carboxamide?
The InChIKey is DRESBJXJNOOFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O3S/c1-14-4-5-17(30-21(33)16-9-18(13-28-12-16)36(34,35)23(24,25)26)10-20(14)32-22-29-8-6-19(31-22)15-3-2-7-27-11-15/h2-13H,1H3,(H,30,33)(H,29,31,32).
What are the key properties of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethylsulfonyl)pyridine-3-carboxamide?
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethylsulfonyl)pyridine-3-carboxamide has a molecular weight of 514.49 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethylsulfonyl)pyridine-3-carboxamide is sourced from PubChem (CID 11677939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).