N-[2,6-difluoro-3-[[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzoyl]-1-methylpiperidin-1-ium-4-carboxamide;methanesulfonate

C23H23F5N4O6S2 — CID 159412745

IUPACN-[2,6-difluoro-3-[[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzoyl]-1-methylpiperidin-1-ium-4-carboxamide;methanesulfonate
SMILESCS(=O)(=O)[O-].C[NH+]1CCC(C(=O)NC(=O)c2c(F)ccc(OCc3nc4cc(C(F)(F)F)cnc4s3)c2F)CC1
InChIInChI=1S/C22H19F5N4O3S.CH4O3S/c1-31-6-4-11(5-7-31)19(32)30-20(33)17-13(23)2-3-15(18(17)24)34-10-16-29-14-8-12(22(25,26)27)9-28-21(14)35-16;1-5(2,3)4/h2-3,8-9,11H,4-7,10H2,1H3,(H,30,32,33);1H3,(H,2,3,4)
InChIKeyHCNZRWKWCJBGAQ-UHFFFAOYSA-N
MW610.58 g/mol
LogP1.91
Rot. Bonds5

About N-[2,6-difluoro-3-[[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzoyl]-1-methylpiperidin-1-ium-4-carboxamide;methanesulfonate

N-[2,6-difluoro-3-[[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzoyl]-1-methylpiperidin-1-ium-4-carboxamide;methanesulfonate (PubChem CID 159412745) has the molecular formula C23H23F5N4O6S2 and a molecular weight of 610.58 g/mol. Its IUPAC name is N-[2,6-difluoro-3-[[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzoyl]-1-methylpiperidin-1-ium-4-carboxamide;methanesulfonate.

Molecular Properties

Compound NameN-[2,6-difluoro-3-[[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzoyl]-1-methylpiperidin-1-ium-4-carboxamide;methanesulfonate
PubChem CID159412745
Molecular FormulaC23H23F5N4O6S2
Molecular Weight610.58 g/mol
Exact Mass610.10
IUPAC NameN-[2,6-difluoro-3-[[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzoyl]-1-methylpiperidin-1-ium-4-carboxamide;methanesulfonate
SMILESCS(=O)(=O)[O-].C[NH+]1CCC(C(=O)NC(=O)c2c(F)ccc(OCc3nc4cc(C(F)(F)F)cnc4s3)c2F)CC1
InChIInChI=1S/C22H19F5N4O3S.CH4O3S/c1-31-6-4-11(5-7-31)19(32)30-20(33)17-13(23)2-3-15(18(17)24)34-10-16-29-14-8-12(22(25,26)27)9-28-21(14)35-16;1-5(2,3)4/h2-3,8-9,11H,4-7,10H2,1H3,(H,30,32,33);1H3,(H,2,3,4)
InChIKeyHCNZRWKWCJBGAQ-UHFFFAOYSA-N
XLogP1.91
TPSA142.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.58
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-3-[[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzoyl]-1-methylpiperidin-1-ium-4-carboxamide;methanesulfonate?
The IUPAC name of N-[2,6-difluoro-3-[[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzoyl]-1-methylpiperidin-1-ium-4-carboxamide;methanesulfonate (CID 159412745) is N-[2,6-difluoro-3-[[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzoyl]-1-methylpiperidin-1-ium-4-carboxamide;methanesulfonate.
What is the SMILES notation for N-[2,6-difluoro-3-[[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzoyl]-1-methylpiperidin-1-ium-4-carboxamide;methanesulfonate?
The canonical SMILES for N-[2,6-difluoro-3-[[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzoyl]-1-methylpiperidin-1-ium-4-carboxamide;methanesulfonate is CS(=O)(=O)[O-].C[NH+]1CCC(C(=O)NC(=O)c2c(F)ccc(OCc3nc4cc(C(F)(F)F)cnc4s3)c2F)CC1.
What is the InChIKey of N-[2,6-difluoro-3-[[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzoyl]-1-methylpiperidin-1-ium-4-carboxamide;methanesulfonate?
The InChIKey is HCNZRWKWCJBGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N4O3S.CH4O3S/c1-31-6-4-11(5-7-31)19(32)30-20(33)17-13(23)2-3-15(18(17)24)34-10-16-29-14-8-12(22(25,26)27)9-28-21(14)35-16;1-5(2,3)4/h2-3,8-9,11H,4-7,10H2,1H3,(H,30,32,33);1H3,(H,2,3,4).
What are the key properties of N-[2,6-difluoro-3-[[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzoyl]-1-methylpiperidin-1-ium-4-carboxamide;methanesulfonate?
N-[2,6-difluoro-3-[[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzoyl]-1-methylpiperidin-1-ium-4-carboxamide;methanesulfonate has a molecular weight of 610.58 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-difluoro-3-[[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzoyl]-1-methylpiperidin-1-ium-4-carboxamide;methanesulfonate is sourced from PubChem (CID 159412745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).