N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide

C24H18F3N7O — CID 130423399

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide
SMILESCn1cc(Nc2ncc(-c3ccc(CC(=O)Nc4ccc(C#N)c(C(F)(F)F)c4)cc3)cn2)cn1
InChIInChI=1S/C24H18F3N7O/c1-34-14-20(13-31-34)33-23-29-11-18(12-30-23)16-4-2-15(3-5-16)8-22(35)32-19-7-6-17(10-28)21(9-19)24(25,26)27/h2-7,9,11-14H,8H2,1H3,(H,32,35)(H,29,30,33)
InChIKeyUBHJBOWFNPMQMV-UHFFFAOYSA-N
MW477.45 g/mol
LogP4.69
Rot. Bonds6

About N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide (PubChem CID 130423399) has the molecular formula C24H18F3N7O and a molecular weight of 477.45 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide
PubChem CID130423399
Molecular FormulaC24H18F3N7O
Molecular Weight477.45 g/mol
Exact Mass477.15
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide
SMILESCn1cc(Nc2ncc(-c3ccc(CC(=O)Nc4ccc(C#N)c(C(F)(F)F)c4)cc3)cn2)cn1
InChIInChI=1S/C24H18F3N7O/c1-34-14-20(13-31-34)33-23-29-11-18(12-30-23)16-4-2-15(3-5-16)8-22(35)32-19-7-6-17(10-28)21(9-19)24(25,26)27/h2-7,9,11-14H,8H2,1H3,(H,32,35)(H,29,30,33)
InChIKeyUBHJBOWFNPMQMV-UHFFFAOYSA-N
XLogP4.69
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide (CID 130423399) is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide is Cn1cc(Nc2ncc(-c3ccc(CC(=O)Nc4ccc(C#N)c(C(F)(F)F)c4)cc3)cn2)cn1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide?
The InChIKey is UBHJBOWFNPMQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N7O/c1-34-14-20(13-31-34)33-23-29-11-18(12-30-23)16-4-2-15(3-5-16)8-22(35)32-19-7-6-17(10-28)21(9-19)24(25,26)27/h2-7,9,11-14H,8H2,1H3,(H,32,35)(H,29,30,33).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide has a molecular weight of 477.45 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide is sourced from PubChem (CID 130423399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).