N-[6-(4-chlorophenyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide

C25H14ClFN6O2S — CID 168984862

IUPACN-[6-(4-chlorophenyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide
SMILESCOc1cccc(F)c1-c1cc(C#N)ncc1C(=O)Nc1nc2ncc(-c3ccc(Cl)cc3)nc2s1
InChIInChI=1S/C25H14ClFN6O2S/c1-35-20-4-2-3-18(27)21(20)16-9-15(10-28)29-11-17(16)23(34)33-25-32-22-24(36-25)31-19(12-30-22)13-5-7-14(26)8-6-13/h2-9,11-12H,1H3,(H,30,32,33,34)
InChIKeyUMRAJKHIPRYMCD-UHFFFAOYSA-N
MW516.95 g/mol
LogP5.74
Rot. Bonds5

About N-[6-(4-chlorophenyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide

N-[6-(4-chlorophenyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide (PubChem CID 168984862) has the molecular formula C25H14ClFN6O2S and a molecular weight of 516.95 g/mol. Its IUPAC name is N-[6-(4-chlorophenyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[6-(4-chlorophenyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide
PubChem CID168984862
Molecular FormulaC25H14ClFN6O2S
Molecular Weight516.95 g/mol
Exact Mass516.06
IUPAC NameN-[6-(4-chlorophenyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide
SMILESCOc1cccc(F)c1-c1cc(C#N)ncc1C(=O)Nc1nc2ncc(-c3ccc(Cl)cc3)nc2s1
InChIInChI=1S/C25H14ClFN6O2S/c1-35-20-4-2-3-18(27)21(20)16-9-15(10-28)29-11-17(16)23(34)33-25-32-22-24(36-25)31-19(12-30-22)13-5-7-14(26)8-6-13/h2-9,11-12H,1H3,(H,30,32,33,34)
InChIKeyUMRAJKHIPRYMCD-UHFFFAOYSA-N
XLogP5.74
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.95
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-chlorophenyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide?
The IUPAC name of N-[6-(4-chlorophenyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide (CID 168984862) is N-[6-(4-chlorophenyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[6-(4-chlorophenyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide?
The canonical SMILES for N-[6-(4-chlorophenyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide is COc1cccc(F)c1-c1cc(C#N)ncc1C(=O)Nc1nc2ncc(-c3ccc(Cl)cc3)nc2s1.
What is the InChIKey of N-[6-(4-chlorophenyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide?
The InChIKey is UMRAJKHIPRYMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClFN6O2S/c1-35-20-4-2-3-18(27)21(20)16-9-15(10-28)29-11-17(16)23(34)33-25-32-22-24(36-25)31-19(12-30-22)13-5-7-14(26)8-6-13/h2-9,11-12H,1H3,(H,30,32,33,34).
What are the key properties of N-[6-(4-chlorophenyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide?
N-[6-(4-chlorophenyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide has a molecular weight of 516.95 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-chlorophenyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 168984862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).