6-[4-[(Z)-2-amino-1-[amino(methyl)amino]-2-(2-fluorophenyl)ethenyl]imidazol-1-yl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide

C22H24FN7O2 — CID 139540942

IUPAC6-[4-[(Z)-2-amino-1-[amino(methyl)amino]-2-(2-fluorophenyl)ethenyl]imidazol-1-yl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide
SMILESCN(N)/C(=C(\N)c1ccccc1F)c1cn(-c2ccc(C(=O)NC3(C)COC3)cn2)cn1
InChIInChI=1S/C22H24FN7O2/c1-22(11-32-12-22)28-21(31)14-7-8-18(26-9-14)30-10-17(27-13-30)20(29(2)25)19(24)15-5-3-4-6-16(15)23/h3-10,13H,11-12,24-25H2,1-2H3,(H,28,31)/b20-19-
InChIKeyVXBQVWKXQKFKAW-VXPUYCOJSA-N
MW437.48 g/mol
LogP1.52
Rot. Bonds6

About 6-[4-[(Z)-2-amino-1-[amino(methyl)amino]-2-(2-fluorophenyl)ethenyl]imidazol-1-yl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide

6-[4-[(Z)-2-amino-1-[amino(methyl)amino]-2-(2-fluorophenyl)ethenyl]imidazol-1-yl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide (PubChem CID 139540942) has the molecular formula C22H24FN7O2 and a molecular weight of 437.48 g/mol. Its IUPAC name is 6-[4-[(Z)-2-amino-1-[amino(methyl)amino]-2-(2-fluorophenyl)ethenyl]imidazol-1-yl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[(Z)-2-amino-1-[amino(methyl)amino]-2-(2-fluorophenyl)ethenyl]imidazol-1-yl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide
PubChem CID139540942
Molecular FormulaC22H24FN7O2
Molecular Weight437.48 g/mol
Exact Mass437.20
IUPAC Name6-[4-[(Z)-2-amino-1-[amino(methyl)amino]-2-(2-fluorophenyl)ethenyl]imidazol-1-yl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide
SMILESCN(N)/C(=C(\N)c1ccccc1F)c1cn(-c2ccc(C(=O)NC3(C)COC3)cn2)cn1
InChIInChI=1S/C22H24FN7O2/c1-22(11-32-12-22)28-21(31)14-7-8-18(26-9-14)30-10-17(27-13-30)20(29(2)25)19(24)15-5-3-4-6-16(15)23/h3-10,13H,11-12,24-25H2,1-2H3,(H,28,31)/b20-19-
InChIKeyVXBQVWKXQKFKAW-VXPUYCOJSA-N
XLogP1.52
TPSA124.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[4-[(Z)-2-amino-1-(N-amino-4-fluoroanilino)prop-1-enyl]imidazol-1-yl]-N-(oxan-4-yl)pyridine-3-carboxamide
CID 139540952
6-[4-[(Z)-2-amino-1-(N-amino-4-fluoroanilino)prop-1-enyl]imidazol-1-yl]-N-cyclopropylpyridine-3-carboxamide
CID 139540756
6-[4-[(Z)-2-amino-1-(N-amino-4-fluoroanilino)prop-1-enyl]imidazol-1-yl]-N-propan-2-ylpyridine-3-carboxamide
CID 139540960
2-fluoro-N-(3-methyloxolan-3-yl)benzamide
CID 115769256
6-[4-[5-[(2-fluorophenyl)methyl]-2H-triazol-4-yl]imidazol-1-yl]-N-morpholin-4-ylpyridine-3-carboxamide
CID 123643993
N-[3-(2-fluorophenyl)oxetan-3-yl]-5-methylpyrazine-2-carboxamide
CID 138024731
N-[2-(2-fluorophenyl)ethyl]-6-(methylamino)pyridine-3-carboxamide
CID 62171019
N-[2-(2-fluorophenyl)ethyl]-6-hydrazinylpyridine-3-carboxamide
CID 62236916
N-[6-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]imidazol-1-yl]-3-pyridinyl]-2-methylpropanamide
CID 53156980
N-[(1-morpholin-4-ylcyclohexyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
CID 74245566
2-fluoro-N-methylbenzamide;hydrate
CID 141303255
1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-N-(2-phenylethyl)imidazole-4-carboxamide
CID 53178803

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(Z)-2-amino-1-[amino(methyl)amino]-2-(2-fluorophenyl)ethenyl]imidazol-1-yl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide?
The IUPAC name of 6-[4-[(Z)-2-amino-1-[amino(methyl)amino]-2-(2-fluorophenyl)ethenyl]imidazol-1-yl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide (CID 139540942) is 6-[4-[(Z)-2-amino-1-[amino(methyl)amino]-2-(2-fluorophenyl)ethenyl]imidazol-1-yl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[(Z)-2-amino-1-[amino(methyl)amino]-2-(2-fluorophenyl)ethenyl]imidazol-1-yl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[(Z)-2-amino-1-[amino(methyl)amino]-2-(2-fluorophenyl)ethenyl]imidazol-1-yl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide is CN(N)/C(=C(\N)c1ccccc1F)c1cn(-c2ccc(C(=O)NC3(C)COC3)cn2)cn1.
What is the InChIKey of 6-[4-[(Z)-2-amino-1-[amino(methyl)amino]-2-(2-fluorophenyl)ethenyl]imidazol-1-yl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide?
The InChIKey is VXBQVWKXQKFKAW-VXPUYCOJSA-N. The full InChI is InChI=1S/C22H24FN7O2/c1-22(11-32-12-22)28-21(31)14-7-8-18(26-9-14)30-10-17(27-13-30)20(29(2)25)19(24)15-5-3-4-6-16(15)23/h3-10,13H,11-12,24-25H2,1-2H3,(H,28,31)/b20-19-.
What are the key properties of 6-[4-[(Z)-2-amino-1-[amino(methyl)amino]-2-(2-fluorophenyl)ethenyl]imidazol-1-yl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide?
6-[4-[(Z)-2-amino-1-[amino(methyl)amino]-2-(2-fluorophenyl)ethenyl]imidazol-1-yl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide has a molecular weight of 437.48 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(Z)-2-amino-1-[amino(methyl)amino]-2-(2-fluorophenyl)ethenyl]imidazol-1-yl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 139540942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).