N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide

C21H15F3N6O2 — CID 122290660

IUPACN-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide
SMILESO=C(Nc1ccc(Nc2cc(-n3cccn3)ncn2)cc1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H15F3N6O2/c22-21(23,24)32-17-4-1-3-14(11-17)20(31)29-16-7-5-15(6-8-16)28-18-12-19(26-13-25-18)30-10-2-9-27-30/h1-13H,(H,29,31)(H,25,26,28)
InChIKeyGCRAFIIPUCYOQB-UHFFFAOYSA-N
MW440.39 g/mol
LogP4.56
Rot. Bonds6

About N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide

N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide (PubChem CID 122290660) has the molecular formula C21H15F3N6O2 and a molecular weight of 440.39 g/mol. Its IUPAC name is N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide
PubChem CID122290660
Molecular FormulaC21H15F3N6O2
Molecular Weight440.39 g/mol
Exact Mass440.12
IUPAC NameN-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide
SMILESO=C(Nc1ccc(Nc2cc(-n3cccn3)ncn2)cc1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H15F3N6O2/c22-21(23,24)32-17-4-1-3-14(11-17)20(31)29-16-7-5-15(6-8-16)28-18-12-19(26-13-25-18)30-10-2-9-27-30/h1-13H,(H,29,31)(H,25,26,28)
InChIKeyGCRAFIIPUCYOQB-UHFFFAOYSA-N
XLogP4.56
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-fluorophenoxy)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 122290727
N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 122290654
N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122290573
N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 122290412
1-methyl-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]triazole-4-carboxamide
CID 122290639
3-methoxy-N-(4-pyrazol-1-ylphenyl)benzamide
CID 31923113
2-(4-methoxyphenoxy)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 122290600
4-methyl-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-thiazole-5-carboxamide
CID 122290710
2-pyrazol-1-yl-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 122290694
3-nitro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309934
N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide
CID 122295692
N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]pyridine-3-carboxamide
CID 122291297

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide (CID 122290660) is N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide is O=C(Nc1ccc(Nc2cc(-n3cccn3)ncn2)cc1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is GCRAFIIPUCYOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O2/c22-21(23,24)32-17-4-1-3-14(11-17)20(31)29-16-7-5-15(6-8-16)28-18-12-19(26-13-25-18)30-10-2-9-27-30/h1-13H,(H,29,31)(H,25,26,28).
What are the key properties of N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide?
N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 440.39 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 122290660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).