2-amino-4-(cyanomethyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile

C19H16FN7 — CID 4070028

IUPAC2-amino-4-(cyanomethyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile
SMILESN#CCc1c(C#N)c(N)nc(N2CCN(c3ccc(F)cc3)CC2)c1C#N
InChIInChI=1S/C19H16FN7/c20-13-1-3-14(4-2-13)26-7-9-27(10-8-26)19-17(12-23)15(5-6-21)16(11-22)18(24)25-19/h1-4H,5,7-10H2,(H2,24,25)
InChIKeyOVPXXZVAKBLIPX-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.94
Rot. Bonds3

About 2-amino-4-(cyanomethyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile

2-amino-4-(cyanomethyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile (PubChem CID 4070028) has the molecular formula C19H16FN7 and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-amino-4-(cyanomethyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(cyanomethyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile
PubChem CID4070028
Molecular FormulaC19H16FN7
Molecular Weight361.38 g/mol
Exact Mass361.15
IUPAC Name2-amino-4-(cyanomethyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile
SMILESN#CCc1c(C#N)c(N)nc(N2CCN(c3ccc(F)cc3)CC2)c1C#N
InChIInChI=1S/C19H16FN7/c20-13-1-3-14(4-2-13)26-7-9-27(10-8-26)19-17(12-23)15(5-6-21)16(11-22)18(24)25-19/h1-4H,5,7-10H2,(H2,24,25)
InChIKeyOVPXXZVAKBLIPX-UHFFFAOYSA-N
XLogP1.94
TPSA116.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(cyanomethyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(cyanomethyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile (CID 4070028) is 2-amino-4-(cyanomethyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(cyanomethyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(cyanomethyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile is N#CCc1c(C#N)c(N)nc(N2CCN(c3ccc(F)cc3)CC2)c1C#N.
What is the InChIKey of 2-amino-4-(cyanomethyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile?
The InChIKey is OVPXXZVAKBLIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN7/c20-13-1-3-14(4-2-13)26-7-9-27(10-8-26)19-17(12-23)15(5-6-21)16(11-22)18(24)25-19/h1-4H,5,7-10H2,(H2,24,25).
What are the key properties of 2-amino-4-(cyanomethyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile?
2-amino-4-(cyanomethyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile has a molecular weight of 361.38 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(cyanomethyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 4070028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).