5-[2-(cyanomethyl)-3-(cyclopropylmethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile

C23H20N4O2 — CID 44611737

IUPAC5-[2-(cyanomethyl)-3-(cyclopropylmethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile
SMILESCC(C)c1c(C(=O)c2cc(C#N)cc(C#N)c2)c(CC2CC2)c(CC#N)[nH]c1=O
InChIInChI=1S/C23H20N4O2/c1-13(2)20-21(22(28)17-8-15(11-25)7-16(9-17)12-26)18(10-14-3-4-14)19(5-6-24)27-23(20)29/h7-9,13-14H,3-5,10H2,1-2H3,(H,27,29)
InChIKeyAPRMEZBDGIBAEJ-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.49
Rot. Bonds6

About 5-[2-(cyanomethyl)-3-(cyclopropylmethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile

5-[2-(cyanomethyl)-3-(cyclopropylmethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile (PubChem CID 44611737) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 5-[2-(cyanomethyl)-3-(cyclopropylmethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[2-(cyanomethyl)-3-(cyclopropylmethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile
PubChem CID44611737
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name5-[2-(cyanomethyl)-3-(cyclopropylmethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile
SMILESCC(C)c1c(C(=O)c2cc(C#N)cc(C#N)c2)c(CC2CC2)c(CC#N)[nH]c1=O
InChIInChI=1S/C23H20N4O2/c1-13(2)20-21(22(28)17-8-15(11-25)7-16(9-17)12-26)18(10-14-3-4-14)19(5-6-24)27-23(20)29/h7-9,13-14H,3-5,10H2,1-2H3,(H,27,29)
InChIKeyAPRMEZBDGIBAEJ-UHFFFAOYSA-N
XLogP3.49
TPSA121.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyanomethyl)-3-(cyclopropylmethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[2-(cyanomethyl)-3-(cyclopropylmethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile (CID 44611737) is 5-[2-(cyanomethyl)-3-(cyclopropylmethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[2-(cyanomethyl)-3-(cyclopropylmethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[2-(cyanomethyl)-3-(cyclopropylmethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile is CC(C)c1c(C(=O)c2cc(C#N)cc(C#N)c2)c(CC2CC2)c(CC#N)[nH]c1=O.
What is the InChIKey of 5-[2-(cyanomethyl)-3-(cyclopropylmethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile?
The InChIKey is APRMEZBDGIBAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-13(2)20-21(22(28)17-8-15(11-25)7-16(9-17)12-26)18(10-14-3-4-14)19(5-6-24)27-23(20)29/h7-9,13-14H,3-5,10H2,1-2H3,(H,27,29).
What are the key properties of 5-[2-(cyanomethyl)-3-(cyclopropylmethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile?
5-[2-(cyanomethyl)-3-(cyclopropylmethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile has a molecular weight of 384.44 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyanomethyl)-3-(cyclopropylmethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 44611737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).