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

C28H21FN6O — CID 59534877

IUPAC5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(C(=O)N2CCC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)CC2)cn1
InChIInChI=1S/C28H21FN6O/c29-26-4-2-18(11-22(26)14-30)21-12-19-5-8-32-17-25(19)27(13-21)34-23-6-9-35(10-7-23)28(36)20-1-3-24(15-31)33-16-20/h1-5,8,11-13,16-17,23,34H,6-7,9-10H2
InChIKeyANSGYOCRKCGFDK-UHFFFAOYSA-N
MW476.52 g/mol
LogP4.90
Rot. Bonds4

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

5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile (PubChem CID 59534877) has the molecular formula C28H21FN6O and a molecular weight of 476.52 g/mol. Its IUPAC name is 5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile
PubChem CID59534877
Molecular FormulaC28H21FN6O
Molecular Weight476.52 g/mol
Exact Mass476.18
IUPAC Name5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(C(=O)N2CCC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)CC2)cn1
InChIInChI=1S/C28H21FN6O/c29-26-4-2-18(11-22(26)14-30)21-12-19-5-8-32-17-25(19)27(13-21)34-23-6-9-35(10-7-23)28(36)20-1-3-24(15-31)33-16-20/h1-5,8,11-13,16-17,23,34H,6-7,9-10H2
InChIKeyANSGYOCRKCGFDK-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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile (CID 59534877) is 5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile is N#Cc1ccc(C(=O)N2CCC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)CC2)cn1.
What is the InChIKey of 5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile?
The InChIKey is ANSGYOCRKCGFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN6O/c29-26-4-2-18(11-22(26)14-30)21-12-19-5-8-32-17-25(19)27(13-21)34-23-6-9-35(10-7-23)28(36)20-1-3-24(15-31)33-16-20/h1-5,8,11-13,16-17,23,34H,6-7,9-10H2.
What are the key properties of 5-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile?
5-[4-[[6-(3-cyano-4-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-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 59534877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).