4-fluoro-N-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide

C27H21F4N5O3 — CID 66970413

IUPAC4-fluoro-N-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
SMILESO=C(Nc1cc(O[C@@H]2CCOC2)cc(C(F)(F)F)c1)c1ccc(F)c(Nc2ncccc2-c2ccncn2)c1
InChIInChI=1S/C27H21F4N5O3/c28-22-4-3-16(10-24(22)36-25-21(2-1-7-33-25)23-5-8-32-15-34-23)26(37)35-18-11-17(27(29,30)31)12-20(13-18)39-19-6-9-38-14-19/h1-5,7-8,10-13,15,19H,6,9,14H2,(H,33,36)(H,35,37)/t19-/m1/s1
InChIKeyJMDYOVYZMYQAAY-LJQANCHMSA-N
MW539.49 g/mol
LogP5.86
Rot. Bonds7

About 4-fluoro-N-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide

4-fluoro-N-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide (PubChem CID 66970413) has the molecular formula C27H21F4N5O3 and a molecular weight of 539.49 g/mol. Its IUPAC name is 4-fluoro-N-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
PubChem CID66970413
Molecular FormulaC27H21F4N5O3
Molecular Weight539.49 g/mol
Exact Mass539.16
IUPAC Name4-fluoro-N-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
SMILESO=C(Nc1cc(O[C@@H]2CCOC2)cc(C(F)(F)F)c1)c1ccc(F)c(Nc2ncccc2-c2ccncn2)c1
InChIInChI=1S/C27H21F4N5O3/c28-22-4-3-16(10-24(22)36-25-21(2-1-7-33-25)23-5-8-32-15-34-23)26(37)35-18-11-17(27(29,30)31)12-20(13-18)39-19-6-9-38-14-19/h1-5,7-8,10-13,15,19H,6,9,14H2,(H,33,36)(H,35,37)/t19-/m1/s1
InChIKeyJMDYOVYZMYQAAY-LJQANCHMSA-N
XLogP5.86
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.49
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
The IUPAC name of 4-fluoro-N-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide (CID 66970413) is 4-fluoro-N-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide is O=C(Nc1cc(O[C@@H]2CCOC2)cc(C(F)(F)F)c1)c1ccc(F)c(Nc2ncccc2-c2ccncn2)c1.
What is the InChIKey of 4-fluoro-N-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
The InChIKey is JMDYOVYZMYQAAY-LJQANCHMSA-N. The full InChI is InChI=1S/C27H21F4N5O3/c28-22-4-3-16(10-24(22)36-25-21(2-1-7-33-25)23-5-8-32-15-34-23)26(37)35-18-11-17(27(29,30)31)12-20(13-18)39-19-6-9-38-14-19/h1-5,7-8,10-13,15,19H,6,9,14H2,(H,33,36)(H,35,37)/t19-/m1/s1.
What are the key properties of 4-fluoro-N-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
4-fluoro-N-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide has a molecular weight of 539.49 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide is sourced from PubChem (CID 66970413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).