2,3,6-trifluoro-N-[5-[3-methyl-1-(5-methyl-1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]benzamide

C20H14F3N5OS — CID 118010169

IUPAC2,3,6-trifluoro-N-[5-[3-methyl-1-(5-methyl-1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]benzamide
SMILESCc1cnc(-n2cc(-c3ccc(NC(=O)c4c(F)ccc(F)c4F)nc3)c(C)n2)s1
InChIInChI=1S/C20H14F3N5OS/c1-10-7-25-20(30-10)28-9-13(11(2)27-28)12-3-6-16(24-8-12)26-19(29)17-14(21)4-5-15(22)18(17)23/h3-9H,1-2H3,(H,24,26,29)
InChIKeyWQKJZQJBUPQVCR-UHFFFAOYSA-N
MW429.43 g/mol
LogP4.68
Rot. Bonds4

About 2,3,6-trifluoro-N-[5-[3-methyl-1-(5-methyl-1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]benzamide

2,3,6-trifluoro-N-[5-[3-methyl-1-(5-methyl-1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]benzamide (PubChem CID 118010169) has the molecular formula C20H14F3N5OS and a molecular weight of 429.43 g/mol. Its IUPAC name is 2,3,6-trifluoro-N-[5-[3-methyl-1-(5-methyl-1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2,3,6-trifluoro-N-[5-[3-methyl-1-(5-methyl-1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]benzamide
PubChem CID118010169
Molecular FormulaC20H14F3N5OS
Molecular Weight429.43 g/mol
Exact Mass429.09
IUPAC Name2,3,6-trifluoro-N-[5-[3-methyl-1-(5-methyl-1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]benzamide
SMILESCc1cnc(-n2cc(-c3ccc(NC(=O)c4c(F)ccc(F)c4F)nc3)c(C)n2)s1
InChIInChI=1S/C20H14F3N5OS/c1-10-7-25-20(30-10)28-9-13(11(2)27-28)12-3-6-16(24-8-12)26-19(29)17-14(21)4-5-15(22)18(17)23/h3-9H,1-2H3,(H,24,26,29)
InChIKeyWQKJZQJBUPQVCR-UHFFFAOYSA-N
XLogP4.68
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-N-[5-[3-methyl-1-(5-methyl-1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]benzamide?
The IUPAC name of 2,3,6-trifluoro-N-[5-[3-methyl-1-(5-methyl-1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]benzamide (CID 118010169) is 2,3,6-trifluoro-N-[5-[3-methyl-1-(5-methyl-1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for 2,3,6-trifluoro-N-[5-[3-methyl-1-(5-methyl-1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]benzamide?
The canonical SMILES for 2,3,6-trifluoro-N-[5-[3-methyl-1-(5-methyl-1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]benzamide is Cc1cnc(-n2cc(-c3ccc(NC(=O)c4c(F)ccc(F)c4F)nc3)c(C)n2)s1.
What is the InChIKey of 2,3,6-trifluoro-N-[5-[3-methyl-1-(5-methyl-1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]benzamide?
The InChIKey is WQKJZQJBUPQVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5OS/c1-10-7-25-20(30-10)28-9-13(11(2)27-28)12-3-6-16(24-8-12)26-19(29)17-14(21)4-5-15(22)18(17)23/h3-9H,1-2H3,(H,24,26,29).
What are the key properties of 2,3,6-trifluoro-N-[5-[3-methyl-1-(5-methyl-1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]benzamide?
2,3,6-trifluoro-N-[5-[3-methyl-1-(5-methyl-1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]benzamide has a molecular weight of 429.43 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluoro-N-[5-[3-methyl-1-(5-methyl-1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 118010169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).