N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-4-(trifluoromethyl)benzamide

C19H12F3N5O2 — CID 71575326

IUPACN-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(Oc2ncnc3[nH]ncc23)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H12F3N5O2/c20-19(21,22)12-6-4-11(5-7-12)17(28)26-13-2-1-3-14(8-13)29-18-15-9-25-27-16(15)23-10-24-18/h1-10H,(H,26,28)(H,23,24,25,27)
InChIKeyRIGIEHDTVCPMDK-UHFFFAOYSA-N
MW399.33 g/mol
LogP4.42
Rot. Bonds4

About N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-4-(trifluoromethyl)benzamide

N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 71575326) has the molecular formula C19H12F3N5O2 and a molecular weight of 399.33 g/mol. Its IUPAC name is N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-4-(trifluoromethyl)benzamide
PubChem CID71575326
Molecular FormulaC19H12F3N5O2
Molecular Weight399.33 g/mol
Exact Mass399.09
IUPAC NameN-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(Oc2ncnc3[nH]ncc23)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H12F3N5O2/c20-19(21,22)12-6-4-11(5-7-12)17(28)26-13-2-1-3-14(8-13)29-18-15-9-25-27-16(15)23-10-24-18/h1-10H,(H,26,28)(H,23,24,25,27)
InChIKeyRIGIEHDTVCPMDK-UHFFFAOYSA-N
XLogP4.42
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-4-(trifluoromethyl)benzamide (CID 71575326) is N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-4-(trifluoromethyl)benzamide is O=C(Nc1cccc(Oc2ncnc3[nH]ncc23)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is RIGIEHDTVCPMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N5O2/c20-19(21,22)12-6-4-11(5-7-12)17(28)26-13-2-1-3-14(8-13)29-18-15-9-25-27-16(15)23-10-24-18/h1-10H,(H,26,28)(H,23,24,25,27).
What are the key properties of N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-4-(trifluoromethyl)benzamide?
N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 399.33 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 71575326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).