3-fluoro-4-[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonyl]benzonitrile

C23H17F2N5O2 — CID 163385819

IUPAC3-fluoro-4-[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)C2(F)CCN(C(=O)c3cccnc3-c3ccncn3)CC2)c(F)c1
InChIInChI=1S/C23H17F2N5O2/c24-18-12-15(13-26)3-4-16(18)21(31)23(25)6-10-30(11-7-23)22(32)17-2-1-8-28-20(17)19-5-9-27-14-29-19/h1-5,8-9,12,14H,6-7,10-11H2
InChIKeyATYHZGKHBRVATP-UHFFFAOYSA-N
MW433.42 g/mol
LogP3.38
Rot. Bonds4

About 3-fluoro-4-[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonyl]benzonitrile

3-fluoro-4-[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonyl]benzonitrile (PubChem CID 163385819) has the molecular formula C23H17F2N5O2 and a molecular weight of 433.42 g/mol. Its IUPAC name is 3-fluoro-4-[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonyl]benzonitrile
PubChem CID163385819
Molecular FormulaC23H17F2N5O2
Molecular Weight433.42 g/mol
Exact Mass433.14
IUPAC Name3-fluoro-4-[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)C2(F)CCN(C(=O)c3cccnc3-c3ccncn3)CC2)c(F)c1
InChIInChI=1S/C23H17F2N5O2/c24-18-12-15(13-26)3-4-16(18)21(31)23(25)6-10-30(11-7-23)22(32)17-2-1-8-28-20(17)19-5-9-27-14-29-19/h1-5,8-9,12,14H,6-7,10-11H2
InChIKeyATYHZGKHBRVATP-UHFFFAOYSA-N
XLogP3.38
TPSA99.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonyl]benzonitrile (CID 163385819) is 3-fluoro-4-[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonyl]benzonitrile is N#Cc1ccc(C(=O)C2(F)CCN(C(=O)c3cccnc3-c3ccncn3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonyl]benzonitrile?
The InChIKey is ATYHZGKHBRVATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N5O2/c24-18-12-15(13-26)3-4-16(18)21(31)23(25)6-10-30(11-7-23)22(32)17-2-1-8-28-20(17)19-5-9-27-14-29-19/h1-5,8-9,12,14H,6-7,10-11H2.
What are the key properties of 3-fluoro-4-[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonyl]benzonitrile?
3-fluoro-4-[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonyl]benzonitrile has a molecular weight of 433.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonyl]benzonitrile is sourced from PubChem (CID 163385819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).