6-[difluoro(pyrimidin-5-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)quinoline-8-carboxamide

C19H13F2N5OS — CID 91886057

IUPAC6-[difluoro(pyrimidin-5-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)quinoline-8-carboxamide
SMILESCc1csc(NC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)n1
InChIInChI=1S/C19H13F2N5OS/c1-11-9-28-18(25-11)26-17(27)15-6-13(5-12-3-2-4-24-16(12)15)19(20,21)14-7-22-10-23-8-14/h2-10H,1H3,(H,25,26,27)
InChIKeyWMANVHZDYKNLDT-UHFFFAOYSA-N
MW397.41 g/mol
LogP4.18
Rot. Bonds4

About 6-[difluoro(pyrimidin-5-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)quinoline-8-carboxamide

6-[difluoro(pyrimidin-5-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)quinoline-8-carboxamide (PubChem CID 91886057) has the molecular formula C19H13F2N5OS and a molecular weight of 397.41 g/mol. Its IUPAC name is 6-[difluoro(pyrimidin-5-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)quinoline-8-carboxamide.

Molecular Properties

Compound Name6-[difluoro(pyrimidin-5-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)quinoline-8-carboxamide
PubChem CID91886057
Molecular FormulaC19H13F2N5OS
Molecular Weight397.41 g/mol
Exact Mass397.08
IUPAC Name6-[difluoro(pyrimidin-5-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)quinoline-8-carboxamide
SMILESCc1csc(NC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)n1
InChIInChI=1S/C19H13F2N5OS/c1-11-9-28-18(25-11)26-17(27)15-6-13(5-12-3-2-4-24-16(12)15)19(20,21)14-7-22-10-23-8-14/h2-10H,1H3,(H,25,26,27)
InChIKeyWMANVHZDYKNLDT-UHFFFAOYSA-N
XLogP4.18
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[difluoro(pyrimidin-5-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)quinoline-8-carboxamide?
The IUPAC name of 6-[difluoro(pyrimidin-5-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)quinoline-8-carboxamide (CID 91886057) is 6-[difluoro(pyrimidin-5-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)quinoline-8-carboxamide.
What is the SMILES notation for 6-[difluoro(pyrimidin-5-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)quinoline-8-carboxamide?
The canonical SMILES for 6-[difluoro(pyrimidin-5-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)quinoline-8-carboxamide is Cc1csc(NC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)n1.
What is the InChIKey of 6-[difluoro(pyrimidin-5-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)quinoline-8-carboxamide?
The InChIKey is WMANVHZDYKNLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N5OS/c1-11-9-28-18(25-11)26-17(27)15-6-13(5-12-3-2-4-24-16(12)15)19(20,21)14-7-22-10-23-8-14/h2-10H,1H3,(H,25,26,27).
What are the key properties of 6-[difluoro(pyrimidin-5-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)quinoline-8-carboxamide?
6-[difluoro(pyrimidin-5-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)quinoline-8-carboxamide has a molecular weight of 397.41 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[difluoro(pyrimidin-5-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)quinoline-8-carboxamide is sourced from PubChem (CID 91886057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).