N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-(3-fluorophenyl)-5-methyl-1-oxidopyridin-1-ium-2-carboxamide;4-methylbenzenesulfonic acid

C37H31F2N5O7S — CID 86651403

IUPACN-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-(3-fluorophenyl)-5-methyl-1-oxidopyridin-1-ium-2-carboxamide;4-methylbenzenesulfonic acid
SMILESCc1ccc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c(F)c2)[n+]([O-])c1-c1cccc(F)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C30H23F2N5O4.C7H8O3S/c1-17-5-10-24(37(40)28(17)19-3-2-4-20(31)13-19)30(39)33-21-8-11-25(23(32)14-21)41-22-9-12-27-34-26(16-36(27)15-22)35-29(38)18-6-7-18;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,8-16,18H,6-7H2,1H3,(H,33,39)(H,35,38);2-5H,1H3,(H,8,9,10)
InChIKeyPBDHEEJUOKEACC-UHFFFAOYSA-N
MW727.75 g/mol
LogP6.86
Rot. Bonds8

About N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-(3-fluorophenyl)-5-methyl-1-oxidopyridin-1-ium-2-carboxamide;4-methylbenzenesulfonic acid

N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-(3-fluorophenyl)-5-methyl-1-oxidopyridin-1-ium-2-carboxamide;4-methylbenzenesulfonic acid (PubChem CID 86651403) has the molecular formula C37H31F2N5O7S and a molecular weight of 727.75 g/mol. Its IUPAC name is N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-(3-fluorophenyl)-5-methyl-1-oxidopyridin-1-ium-2-carboxamide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-(3-fluorophenyl)-5-methyl-1-oxidopyridin-1-ium-2-carboxamide;4-methylbenzenesulfonic acid
PubChem CID86651403
Molecular FormulaC37H31F2N5O7S
Molecular Weight727.75 g/mol
Exact Mass727.19
IUPAC NameN-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-(3-fluorophenyl)-5-methyl-1-oxidopyridin-1-ium-2-carboxamide;4-methylbenzenesulfonic acid
SMILESCc1ccc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c(F)c2)[n+]([O-])c1-c1cccc(F)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C30H23F2N5O4.C7H8O3S/c1-17-5-10-24(37(40)28(17)19-3-2-4-20(31)13-19)30(39)33-21-8-11-25(23(32)14-21)41-22-9-12-27-34-26(16-36(27)15-22)35-29(38)18-6-7-18;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,8-16,18H,6-7H2,1H3,(H,33,39)(H,35,38);2-5H,1H3,(H,8,9,10)
InChIKeyPBDHEEJUOKEACC-UHFFFAOYSA-N
XLogP6.86
TPSA166.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.75
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-(3-fluorophenyl)-5-methyl-1-oxidopyridin-1-ium-2-carboxamide;4-methylbenzenesulfonic acid?
The IUPAC name of N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-(3-fluorophenyl)-5-methyl-1-oxidopyridin-1-ium-2-carboxamide;4-methylbenzenesulfonic acid (CID 86651403) is N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-(3-fluorophenyl)-5-methyl-1-oxidopyridin-1-ium-2-carboxamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-(3-fluorophenyl)-5-methyl-1-oxidopyridin-1-ium-2-carboxamide;4-methylbenzenesulfonic acid?
The canonical SMILES for N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-(3-fluorophenyl)-5-methyl-1-oxidopyridin-1-ium-2-carboxamide;4-methylbenzenesulfonic acid is Cc1ccc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c(F)c2)[n+]([O-])c1-c1cccc(F)c1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-(3-fluorophenyl)-5-methyl-1-oxidopyridin-1-ium-2-carboxamide;4-methylbenzenesulfonic acid?
The InChIKey is PBDHEEJUOKEACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N5O4.C7H8O3S/c1-17-5-10-24(37(40)28(17)19-3-2-4-20(31)13-19)30(39)33-21-8-11-25(23(32)14-21)41-22-9-12-27-34-26(16-36(27)15-22)35-29(38)18-6-7-18;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,8-16,18H,6-7H2,1H3,(H,33,39)(H,35,38);2-5H,1H3,(H,8,9,10).
What are the key properties of N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-(3-fluorophenyl)-5-methyl-1-oxidopyridin-1-ium-2-carboxamide;4-methylbenzenesulfonic acid?
N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-(3-fluorophenyl)-5-methyl-1-oxidopyridin-1-ium-2-carboxamide;4-methylbenzenesulfonic acid has a molecular weight of 727.75 g/mol, XLogP of 6.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-(3-fluorophenyl)-5-methyl-1-oxidopyridin-1-ium-2-carboxamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 86651403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).