3-chloro-4-fluoro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile

C16H7ClF2N4 — CID 91668258

IUPAC3-chloro-4-fluoro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(Cl)c(F)c(-c2cc(-c3ccc(F)cn3)ncn2)c1
InChIInChI=1S/C16H7ClF2N4/c17-12-4-9(6-20)3-11(16(12)19)14-5-15(23-8-22-14)13-2-1-10(18)7-21-13/h1-5,7-8H
InChIKeyVDNIKGLCZJGBLN-UHFFFAOYSA-N
MW328.71 g/mol
LogP4.01
Rot. Bonds2

About 3-chloro-4-fluoro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile

3-chloro-4-fluoro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile (PubChem CID 91668258) has the molecular formula C16H7ClF2N4 and a molecular weight of 328.71 g/mol. Its IUPAC name is 3-chloro-4-fluoro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-fluoro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile
PubChem CID91668258
Molecular FormulaC16H7ClF2N4
Molecular Weight328.71 g/mol
Exact Mass328.03
IUPAC Name3-chloro-4-fluoro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(Cl)c(F)c(-c2cc(-c3ccc(F)cn3)ncn2)c1
InChIInChI=1S/C16H7ClF2N4/c17-12-4-9(6-20)3-11(16(12)19)14-5-15(23-8-22-14)13-2-1-10(18)7-21-13/h1-5,7-8H
InChIKeyVDNIKGLCZJGBLN-UHFFFAOYSA-N
XLogP4.01
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.71
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-chloro-4-fluoro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile (CID 91668258) is 3-chloro-4-fluoro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-fluoro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-fluoro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile is N#Cc1cc(Cl)c(F)c(-c2cc(-c3ccc(F)cn3)ncn2)c1.
What is the InChIKey of 3-chloro-4-fluoro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile?
The InChIKey is VDNIKGLCZJGBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7ClF2N4/c17-12-4-9(6-20)3-11(16(12)19)14-5-15(23-8-22-14)13-2-1-10(18)7-21-13/h1-5,7-8H.
What are the key properties of 3-chloro-4-fluoro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile?
3-chloro-4-fluoro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 328.71 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 91668258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).