3-amino-6-(8-chloro-4-propan-2-ylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile

C23H17ClFN5 — CID 137431516

IUPAC3-amino-6-(8-chloro-4-propan-2-ylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile
SMILESCC(C)c1ccnc2c(Cl)cc(-c3nc(C#N)c(N)nc3-c3ccc(F)cc3)cc12
InChIInChI=1S/C23H17ClFN5/c1-12(2)16-7-8-28-22-17(16)9-14(10-18(22)24)21-20(13-3-5-15(25)6-4-13)30-23(27)19(11-26)29-21/h3-10,12H,1-2H3,(H2,27,30)
InChIKeyGGFDPJRHIIWWKN-UHFFFAOYSA-N
MW417.88 g/mol
LogP5.73
Rot. Bonds3

About 3-amino-6-(8-chloro-4-propan-2-ylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile

3-amino-6-(8-chloro-4-propan-2-ylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile (PubChem CID 137431516) has the molecular formula C23H17ClFN5 and a molecular weight of 417.88 g/mol. Its IUPAC name is 3-amino-6-(8-chloro-4-propan-2-ylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-amino-6-(8-chloro-4-propan-2-ylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile
PubChem CID137431516
Molecular FormulaC23H17ClFN5
Molecular Weight417.88 g/mol
Exact Mass417.12
IUPAC Name3-amino-6-(8-chloro-4-propan-2-ylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile
SMILESCC(C)c1ccnc2c(Cl)cc(-c3nc(C#N)c(N)nc3-c3ccc(F)cc3)cc12
InChIInChI=1S/C23H17ClFN5/c1-12(2)16-7-8-28-22-17(16)9-14(10-18(22)24)21-20(13-3-5-15(25)6-4-13)30-23(27)19(11-26)29-21/h3-10,12H,1-2H3,(H2,27,30)
InChIKeyGGFDPJRHIIWWKN-UHFFFAOYSA-N
XLogP5.73
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.88
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(8-chloro-4-propan-2-ylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile?
The IUPAC name of 3-amino-6-(8-chloro-4-propan-2-ylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile (CID 137431516) is 3-amino-6-(8-chloro-4-propan-2-ylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile.
What is the SMILES notation for 3-amino-6-(8-chloro-4-propan-2-ylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile?
The canonical SMILES for 3-amino-6-(8-chloro-4-propan-2-ylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile is CC(C)c1ccnc2c(Cl)cc(-c3nc(C#N)c(N)nc3-c3ccc(F)cc3)cc12.
What is the InChIKey of 3-amino-6-(8-chloro-4-propan-2-ylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile?
The InChIKey is GGFDPJRHIIWWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN5/c1-12(2)16-7-8-28-22-17(16)9-14(10-18(22)24)21-20(13-3-5-15(25)6-4-13)30-23(27)19(11-26)29-21/h3-10,12H,1-2H3,(H2,27,30).
What are the key properties of 3-amino-6-(8-chloro-4-propan-2-ylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile?
3-amino-6-(8-chloro-4-propan-2-ylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile has a molecular weight of 417.88 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(8-chloro-4-propan-2-ylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile is sourced from PubChem (CID 137431516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).