N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;methane;N-[2-methyl-5-[5-(2-oxospiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular fluorine;2-oxospiro[3.3]heptane-6-carboxylic acid;hydrofluoride

C49H51F75N10O8 — CID 172971853

IUPACN-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;methane;N-[2-methyl-5-[5-(2-oxospiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular fluorine;2-oxospiro[3.3]heptane-6-carboxylic acid;hydrofluoride
SMILESC.Cc1ccc(-c2noc(C3CC4(CC(=O)C4)C3)n2)cc1NC(=O)c1cnc2ccccn12.Cc1ccc(/C(N)=N/O)cc1NC(=O)c1cnc2ccccn12.F.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.O=C1CC2(C1)CC(C(=O)O)C2
InChIInChI=1S/C24H21N5O3.C16H15N5O2.C8H10O3.CH4.37F2.FH/c1-14-5-6-15(21-27-23(32-28-21)16-9-24(10-16)11-17(30)12-24)8-18(14)26-22(31)19-13-25-20-4-2-3-7-29(19)20;1-10-5-6-11(15(17)20-23)8-12(10)19-16(22)13-9-18-14-4-2-3-7-21(13)14;9-6-3-8(4-6)1-5(2-8)7(10)11;;37*1-2;/h2-8,13,16H,9-12H2,1H3,(H,26,31);2-9,23H,1H3,(H2,17,20)(H,19,22);5H,1-4H2,(H,10,11);1H4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;1H
InChIKeyKHJFTLMZGVNRGC-UHFFFAOYSA-N
MW2332.86 g/mol
LogP38.87
Rot. Bonds8

About N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;methane;N-[2-methyl-5-[5-(2-oxospiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular fluorine;2-oxospiro[3.3]heptane-6-carboxylic acid;hydrofluoride

N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;methane;N-[2-methyl-5-[5-(2-oxospiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular fluorine;2-oxospiro[3.3]heptane-6-carboxylic acid;hydrofluoride (PubChem CID 172971853) has the molecular formula C49H51F75N10O8 and a molecular weight of 2332.86 g/mol. Its IUPAC name is N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;methane;N-[2-methyl-5-[5-(2-oxospiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular fluorine;2-oxospiro[3.3]heptane-6-carboxylic acid;hydrofluoride.

Molecular Properties

Compound NameN-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;methane;N-[2-methyl-5-[5-(2-oxospiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular fluorine;2-oxospiro[3.3]heptane-6-carboxylic acid;hydrofluoride
PubChem CID172971853
Molecular FormulaC49H51F75N10O8
Molecular Weight2332.86 g/mol
Exact Mass2332.27
IUPAC NameN-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;methane;N-[2-methyl-5-[5-(2-oxospiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular fluorine;2-oxospiro[3.3]heptane-6-carboxylic acid;hydrofluoride
SMILESC.Cc1ccc(-c2noc(C3CC4(CC(=O)C4)C3)n2)cc1NC(=O)c1cnc2ccccn12.Cc1ccc(/C(N)=N/O)cc1NC(=O)c1cnc2ccccn12.F.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.O=C1CC2(C1)CC(C(=O)O)C2
InChIInChI=1S/C24H21N5O3.C16H15N5O2.C8H10O3.CH4.37F2.FH/c1-14-5-6-15(21-27-23(32-28-21)16-9-24(10-16)11-17(30)12-24)8-18(14)26-22(31)19-13-25-20-4-2-3-7-29(19)20;1-10-5-6-11(15(17)20-23)8-12(10)19-16(22)13-9-18-14-4-2-3-7-21(13)14;9-6-3-8(4-6)1-5(2-8)7(10)11;;37*1-2;/h2-8,13,16H,9-12H2,1H3,(H,26,31);2-9,23H,1H3,(H2,17,20)(H,19,22);5H,1-4H2,(H,10,11);1H4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;1H
InChIKeyKHJFTLMZGVNRGC-UHFFFAOYSA-N
XLogP38.87
TPSA261.77 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002332.86
LogP ≤ 538.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[2-methyl-5-[5-(3-oxocyclobutyl)-1,2,4-oxadiazol-3-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide;3-oxocyclobutane-1-carboxylic acid
CID 172962600
N-[2-methyl-5-(5-spiro[3.3]heptan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 171796609
5,5-difluorooxane-2-carboxylic acid;N-[5-[5-(5,5-difluorooxan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular fluorine
CID 172962619
N-[5-[5-[3-(difluoromethyl)-3-hydroxycyclobutyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 171796958
N-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 71280864
N-[2-methyl-5-[5-[(7S)-7-methyl-5,8-dioxaspiro[3.4]octan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 71280714
N-[2-methyl-5-[5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 150587498
(2-chloroacetyl) 2-chloroacetate;N-[5-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 172975026
N-[2-methyl-5-[5-[3-(methylsulfanylamino)cyclobutyl]-1,2,4-oxadiazol-3-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 144544788
N-[2-methyl-5-[5-[(2R)-4-oxopyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 171796718
N-[5-[5-[(2R)-azetidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 171796698
N-[5-[5-(fluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 71282200

Frequently Asked Questions

What is the IUPAC name of N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;methane;N-[2-methyl-5-[5-(2-oxospiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular fluorine;2-oxospiro[3.3]heptane-6-carboxylic acid;hydrofluoride?
The IUPAC name of N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;methane;N-[2-methyl-5-[5-(2-oxospiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular fluorine;2-oxospiro[3.3]heptane-6-carboxylic acid;hydrofluoride (CID 172971853) is N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;methane;N-[2-methyl-5-[5-(2-oxospiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular fluorine;2-oxospiro[3.3]heptane-6-carboxylic acid;hydrofluoride.
What is the SMILES notation for N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;methane;N-[2-methyl-5-[5-(2-oxospiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular fluorine;2-oxospiro[3.3]heptane-6-carboxylic acid;hydrofluoride?
The canonical SMILES for N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;methane;N-[2-methyl-5-[5-(2-oxospiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular fluorine;2-oxospiro[3.3]heptane-6-carboxylic acid;hydrofluoride is C.Cc1ccc(-c2noc(C3CC4(CC(=O)C4)C3)n2)cc1NC(=O)c1cnc2ccccn12.Cc1ccc(/C(N)=N/O)cc1NC(=O)c1cnc2ccccn12.F.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.O=C1CC2(C1)CC(C(=O)O)C2.
What is the InChIKey of N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;methane;N-[2-methyl-5-[5-(2-oxospiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular fluorine;2-oxospiro[3.3]heptane-6-carboxylic acid;hydrofluoride?
The InChIKey is KHJFTLMZGVNRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3.C16H15N5O2.C8H10O3.CH4.37F2.FH/c1-14-5-6-15(21-27-23(32-28-21)16-9-24(10-16)11-17(30)12-24)8-18(14)26-22(31)19-13-25-20-4-2-3-7-29(19)20;1-10-5-6-11(15(17)20-23)8-12(10)19-16(22)13-9-18-14-4-2-3-7-21(13)14;9-6-3-8(4-6)1-5(2-8)7(10)11;;37*1-2;/h2-8,13,16H,9-12H2,1H3,(H,26,31);2-9,23H,1H3,(H2,17,20)(H,19,22);5H,1-4H2,(H,10,11);1H4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;1H.
What are the key properties of N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;methane;N-[2-methyl-5-[5-(2-oxospiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular fluorine;2-oxospiro[3.3]heptane-6-carboxylic acid;hydrofluoride?
N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;methane;N-[2-methyl-5-[5-(2-oxospiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular fluorine;2-oxospiro[3.3]heptane-6-carboxylic acid;hydrofluoride has a molecular weight of 2332.86 g/mol, XLogP of 38.87, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;methane;N-[2-methyl-5-[5-(2-oxospiro[3.3]heptan-6-yl)-1,2,4-oxadiazol-3-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular fluorine;2-oxospiro[3.3]heptane-6-carboxylic acid;hydrofluoride is sourced from PubChem (CID 172971853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).