5-[4-[[6-(3-cyano-5-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile

C28H21FN6O — CID 59535047

IUPAC5-[4-[[6-(3-cyano-5-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(F)cc(-c2cc(NC3CCN(C(=O)c4ccc(C#N)nc4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C28H21FN6O/c29-23-10-18(14-30)9-21(12-23)22-11-19-3-6-32-17-26(19)27(13-22)34-24-4-7-35(8-5-24)28(36)20-1-2-25(15-31)33-16-20/h1-3,6,9-13,16-17,24,34H,4-5,7-8H2
InChIKeyCPEULTQJTBMUMK-UHFFFAOYSA-N
MW476.52 g/mol
LogP4.90
Rot. Bonds4

About 5-[4-[[6-(3-cyano-5-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile

5-[4-[[6-(3-cyano-5-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile (PubChem CID 59535047) has the molecular formula C28H21FN6O and a molecular weight of 476.52 g/mol. Its IUPAC name is 5-[4-[[6-(3-cyano-5-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[[6-(3-cyano-5-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile
PubChem CID59535047
Molecular FormulaC28H21FN6O
Molecular Weight476.52 g/mol
Exact Mass476.18
IUPAC Name5-[4-[[6-(3-cyano-5-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(F)cc(-c2cc(NC3CCN(C(=O)c4ccc(C#N)nc4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C28H21FN6O/c29-23-10-18(14-30)9-21(12-23)22-11-19-3-6-32-17-26(19)27(13-22)34-24-4-7-35(8-5-24)28(36)20-1-2-25(15-31)33-16-20/h1-3,6,9-13,16-17,24,34H,4-5,7-8H2
InChIKeyCPEULTQJTBMUMK-UHFFFAOYSA-N
XLogP4.90
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-[[6-(3-cyano-5-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[6-(3-cyano-5-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[4-[[6-(3-cyano-5-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile (CID 59535047) is 5-[4-[[6-(3-cyano-5-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-[[6-(3-cyano-5-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[4-[[6-(3-cyano-5-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile is N#Cc1cc(F)cc(-c2cc(NC3CCN(C(=O)c4ccc(C#N)nc4)CC3)c3cnccc3c2)c1.
What is the InChIKey of 5-[4-[[6-(3-cyano-5-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile?
The InChIKey is CPEULTQJTBMUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN6O/c29-23-10-18(14-30)9-21(12-23)22-11-19-3-6-32-17-26(19)27(13-22)34-24-4-7-35(8-5-24)28(36)20-1-2-25(15-31)33-16-20/h1-3,6,9-13,16-17,24,34H,4-5,7-8H2.
What are the key properties of 5-[4-[[6-(3-cyano-5-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile?
5-[4-[[6-(3-cyano-5-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile has a molecular weight of 476.52 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[6-(3-cyano-5-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 59535047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).