6-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile

C19H16FN5 — CID 122158420

IUPAC6-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(c3nccc4ccc(F)cc34)CC2)nc1
InChIInChI=1S/C19H16FN5/c20-16-3-2-15-5-6-22-19(17(15)11-16)25-9-7-24(8-10-25)18-4-1-14(12-21)13-23-18/h1-6,11,13H,7-10H2
InChIKeyNDVRBXJBBVNDNU-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.97
Rot. Bonds2

About 6-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile

6-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 122158420) has the molecular formula C19H16FN5 and a molecular weight of 333.37 g/mol. Its IUPAC name is 6-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID122158420
Molecular FormulaC19H16FN5
Molecular Weight333.37 g/mol
Exact Mass333.14
IUPAC Name6-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(c3nccc4ccc(F)cc34)CC2)nc1
InChIInChI=1S/C19H16FN5/c20-16-3-2-15-5-6-22-19(17(15)11-16)25-9-7-24(8-10-25)18-4-1-14(12-21)13-23-18/h1-6,11,13H,7-10H2
InChIKeyNDVRBXJBBVNDNU-UHFFFAOYSA-N
XLogP2.97
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile (CID 122158420) is 6-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(c3nccc4ccc(F)cc34)CC2)nc1.
What is the InChIKey of 6-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is NDVRBXJBBVNDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5/c20-16-3-2-15-5-6-22-19(17(15)11-16)25-9-7-24(8-10-25)18-4-1-14(12-21)13-23-18/h1-6,11,13H,7-10H2.
What are the key properties of 6-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 333.37 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 122158420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).