4-fluoro-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C22H16FN5O — CID 11338122

IUPAC4-fluoro-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESO=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccc(F)cc1
InChIInChI=1S/C22H16FN5O/c23-17-8-6-15(7-9-17)21(29)26-18-4-1-5-19(13-18)27-22-25-12-10-20(28-22)16-3-2-11-24-14-16/h1-14H,(H,26,29)(H,25,27,28)
InChIKeyMBAORQXUHJBLIE-UHFFFAOYSA-N
MW385.40 g/mol
LogP4.67
Rot. Bonds5

About 4-fluoro-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

4-fluoro-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 11338122) has the molecular formula C22H16FN5O and a molecular weight of 385.40 g/mol. Its IUPAC name is 4-fluoro-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID11338122
Molecular FormulaC22H16FN5O
Molecular Weight385.40 g/mol
Exact Mass385.13
IUPAC Name4-fluoro-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESO=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccc(F)cc1
InChIInChI=1S/C22H16FN5O/c23-17-8-6-15(7-9-17)21(29)26-18-4-1-5-19(13-18)27-22-25-12-10-20(28-22)16-3-2-11-24-14-16/h1-14H,(H,26,29)(H,25,27,28)
InChIKeyMBAORQXUHJBLIE-UHFFFAOYSA-N
XLogP4.67
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 11338122) is 4-fluoro-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is MBAORQXUHJBLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O/c23-17-8-6-15(7-9-17)21(29)26-18-4-1-5-19(13-18)27-22-25-12-10-20(28-22)16-3-2-11-24-14-16/h1-14H,(H,26,29)(H,25,27,28).
What are the key properties of 4-fluoro-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
4-fluoro-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 385.40 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 11338122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).