N-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methyl]-3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carboxamide

C26H26F3N5O2S — CID 118168006

IUPACN-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methyl]-3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carboxamide
SMILESCc1ccc(-c2cnc3c(N4CCC(C(F)(F)F)CC4)cc(C(=O)NCc4ccc(C)[n+]([O-])c4)cn23)s1
InChIInChI=1S/C26H26F3N5O2S/c1-16-3-5-18(14-34(16)36)12-31-25(35)19-11-21(32-9-7-20(8-10-32)26(27,28)29)24-30-13-22(33(24)15-19)23-6-4-17(2)37-23/h3-6,11,13-15,20H,7-10,12H2,1-2H3,(H,31,35)
InChIKeyKDYWIQBIAXIWDN-UHFFFAOYSA-N
MW529.59 g/mol
LogP5.02
Rot. Bonds5

About N-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methyl]-3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carboxamide

N-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methyl]-3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carboxamide (PubChem CID 118168006) has the molecular formula C26H26F3N5O2S and a molecular weight of 529.59 g/mol. Its IUPAC name is N-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methyl]-3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methyl]-3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carboxamide
PubChem CID118168006
Molecular FormulaC26H26F3N5O2S
Molecular Weight529.59 g/mol
Exact Mass529.18
IUPAC NameN-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methyl]-3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carboxamide
SMILESCc1ccc(-c2cnc3c(N4CCC(C(F)(F)F)CC4)cc(C(=O)NCc4ccc(C)[n+]([O-])c4)cn23)s1
InChIInChI=1S/C26H26F3N5O2S/c1-16-3-5-18(14-34(16)36)12-31-25(35)19-11-21(32-9-7-20(8-10-32)26(27,28)29)24-30-13-22(33(24)15-19)23-6-4-17(2)37-23/h3-6,11,13-15,20H,7-10,12H2,1-2H3,(H,31,35)
InChIKeyKDYWIQBIAXIWDN-UHFFFAOYSA-N
XLogP5.02
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methyl]-3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carboxamide?
The IUPAC name of N-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methyl]-3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carboxamide (CID 118168006) is N-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methyl]-3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carboxamide.
What is the SMILES notation for N-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methyl]-3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carboxamide?
The canonical SMILES for N-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methyl]-3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carboxamide is Cc1ccc(-c2cnc3c(N4CCC(C(F)(F)F)CC4)cc(C(=O)NCc4ccc(C)[n+]([O-])c4)cn23)s1.
What is the InChIKey of N-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methyl]-3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carboxamide?
The InChIKey is KDYWIQBIAXIWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2S/c1-16-3-5-18(14-34(16)36)12-31-25(35)19-11-21(32-9-7-20(8-10-32)26(27,28)29)24-30-13-22(33(24)15-19)23-6-4-17(2)37-23/h3-6,11,13-15,20H,7-10,12H2,1-2H3,(H,31,35).
What are the key properties of N-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methyl]-3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carboxamide?
N-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methyl]-3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methyl]-3-(5-methylthiophen-2-yl)-8-[4-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-a]pyridine-6-carboxamide is sourced from PubChem (CID 118168006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).