5-(2-fluoro-4-iodoanilino)-N-[(2R)-3-hydroxy-2-methylpropoxy]imidazo[1,5-a]pyrazine-6-carboxamide

C17H17FIN5O3 — CID 118713119

IUPAC5-(2-fluoro-4-iodoanilino)-N-[(2R)-3-hydroxy-2-methylpropoxy]imidazo[1,5-a]pyrazine-6-carboxamide
SMILESC[C@H](CO)CONC(=O)c1ncc2cncn2c1Nc1ccc(I)cc1F
InChIInChI=1S/C17H17FIN5O3/c1-10(7-25)8-27-23-17(26)15-16(24-9-20-5-12(24)6-21-15)22-14-3-2-11(19)4-13(14)18/h2-6,9-10,22,25H,7-8H2,1H3,(H,23,26)/t10-/m1/s1
InChIKeyLKFRKLQQZCVJBJ-SNVBAGLBSA-N
MW485.26 g/mol
LogP2.51
Rot. Bonds7

About 5-(2-fluoro-4-iodoanilino)-N-[(2R)-3-hydroxy-2-methylpropoxy]imidazo[1,5-a]pyrazine-6-carboxamide

5-(2-fluoro-4-iodoanilino)-N-[(2R)-3-hydroxy-2-methylpropoxy]imidazo[1,5-a]pyrazine-6-carboxamide (PubChem CID 118713119) has the molecular formula C17H17FIN5O3 and a molecular weight of 485.26 g/mol. Its IUPAC name is 5-(2-fluoro-4-iodoanilino)-N-[(2R)-3-hydroxy-2-methylpropoxy]imidazo[1,5-a]pyrazine-6-carboxamide.

Molecular Properties

Compound Name5-(2-fluoro-4-iodoanilino)-N-[(2R)-3-hydroxy-2-methylpropoxy]imidazo[1,5-a]pyrazine-6-carboxamide
PubChem CID118713119
Molecular FormulaC17H17FIN5O3
Molecular Weight485.26 g/mol
Exact Mass485.04
IUPAC Name5-(2-fluoro-4-iodoanilino)-N-[(2R)-3-hydroxy-2-methylpropoxy]imidazo[1,5-a]pyrazine-6-carboxamide
SMILESC[C@H](CO)CONC(=O)c1ncc2cncn2c1Nc1ccc(I)cc1F
InChIInChI=1S/C17H17FIN5O3/c1-10(7-25)8-27-23-17(26)15-16(24-9-20-5-12(24)6-21-15)22-14-3-2-11(19)4-13(14)18/h2-6,9-10,22,25H,7-8H2,1H3,(H,23,26)/t10-/m1/s1
InChIKeyLKFRKLQQZCVJBJ-SNVBAGLBSA-N
XLogP2.51
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.26
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Gdc-0623
CID 42642654
5-(2-Fluoro-4-iodo-phenylamino)-imidazo[1,5-a]pyrazine-6-carboxylic acid (2-hydroxy-ethoxy)-amide
CID 44135978
8-[(2-Fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-7-carboxamide
CID 44137226
5-(2-Fluoro-4-iodo-phenylamino)-imidazo[1,5-a]pyrazine-6-carboxylic acid ((S)-2-hydroxy-propoxy)-amide
CID 44135979
8-Fluoro-5-(2-fluoro-4-iodo-phenylamino)-imidazo[1,5-a]pyridine-6-carboxylic acid (2-hydroxy-ethoxy)-amide
CID 44137938
1-amino-N-(3-hydroxypropyl)pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 168282640
N-[2-(3,4-difluoroanilino)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 17393643
1-amino-N-(1-hydroxypropan-2-yl)pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 168275025
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 25162431
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylimidazo[1,2-a]pyridine-2-carboxamide
CID 25161627
5-(2-fluoro-4-iodoanilino)-N-hydroxyimidazo[1,5-a]pyridine-6-carboxamide
CID 118713120
N-[4-(diethylamino)phenyl]imidazo[1,2-a]pyrimidine-3-carboxamide
CID 155567521

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-iodoanilino)-N-[(2R)-3-hydroxy-2-methylpropoxy]imidazo[1,5-a]pyrazine-6-carboxamide?
The IUPAC name of 5-(2-fluoro-4-iodoanilino)-N-[(2R)-3-hydroxy-2-methylpropoxy]imidazo[1,5-a]pyrazine-6-carboxamide (CID 118713119) is 5-(2-fluoro-4-iodoanilino)-N-[(2R)-3-hydroxy-2-methylpropoxy]imidazo[1,5-a]pyrazine-6-carboxamide.
What is the SMILES notation for 5-(2-fluoro-4-iodoanilino)-N-[(2R)-3-hydroxy-2-methylpropoxy]imidazo[1,5-a]pyrazine-6-carboxamide?
The canonical SMILES for 5-(2-fluoro-4-iodoanilino)-N-[(2R)-3-hydroxy-2-methylpropoxy]imidazo[1,5-a]pyrazine-6-carboxamide is C[C@H](CO)CONC(=O)c1ncc2cncn2c1Nc1ccc(I)cc1F.
What is the InChIKey of 5-(2-fluoro-4-iodoanilino)-N-[(2R)-3-hydroxy-2-methylpropoxy]imidazo[1,5-a]pyrazine-6-carboxamide?
The InChIKey is LKFRKLQQZCVJBJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H17FIN5O3/c1-10(7-25)8-27-23-17(26)15-16(24-9-20-5-12(24)6-21-15)22-14-3-2-11(19)4-13(14)18/h2-6,9-10,22,25H,7-8H2,1H3,(H,23,26)/t10-/m1/s1.
What are the key properties of 5-(2-fluoro-4-iodoanilino)-N-[(2R)-3-hydroxy-2-methylpropoxy]imidazo[1,5-a]pyrazine-6-carboxamide?
5-(2-fluoro-4-iodoanilino)-N-[(2R)-3-hydroxy-2-methylpropoxy]imidazo[1,5-a]pyrazine-6-carboxamide has a molecular weight of 485.26 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4-iodoanilino)-N-[(2R)-3-hydroxy-2-methylpropoxy]imidazo[1,5-a]pyrazine-6-carboxamide is sourced from PubChem (CID 118713119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).