2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide

C21H20FN5OS — CID 46987863

IUPAC2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)N(C)Cc3csc(C)n3)c3cc(F)ccc3n2)cn1
InChIInChI=1S/C21H20FN5OS/c1-4-27-10-14(9-23-27)20-8-18(17-7-15(22)5-6-19(17)25-20)21(28)26(3)11-16-12-29-13(2)24-16/h5-10,12H,4,11H2,1-3H3
InChIKeyMSIGWILTDSZELQ-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.29
Rot. Bonds5

About 2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide

2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide (PubChem CID 46987863) has the molecular formula C21H20FN5OS and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide
PubChem CID46987863
Molecular FormulaC21H20FN5OS
Molecular Weight409.49 g/mol
Exact Mass409.14
IUPAC Name2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)N(C)Cc3csc(C)n3)c3cc(F)ccc3n2)cn1
InChIInChI=1S/C21H20FN5OS/c1-4-27-10-14(9-23-27)20-8-18(17-7-15(22)5-6-19(17)25-20)21(28)26(3)11-16-12-29-13(2)24-16/h5-10,12H,4,11H2,1-3H3
InChIKeyMSIGWILTDSZELQ-UHFFFAOYSA-N
XLogP4.29
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide (CID 46987863) is 2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide is CCn1cc(-c2cc(C(=O)N(C)Cc3csc(C)n3)c3cc(F)ccc3n2)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide?
The InChIKey is MSIGWILTDSZELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5OS/c1-4-27-10-14(9-23-27)20-8-18(17-7-15(22)5-6-19(17)25-20)21(28)26(3)11-16-12-29-13(2)24-16/h5-10,12H,4,11H2,1-3H3.
What are the key properties of 2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide?
2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide is sourced from PubChem (CID 46987863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).