N-(2,3-dihydroxypropoxy)-5-(2-fluoro-4-iodoanilino)-1H-imidazo[4,5-b]pyrazine-6-carboxamide

C15H14FIN6O4 — CID 140602340

IUPACN-(2,3-dihydroxypropoxy)-5-(2-fluoro-4-iodoanilino)-1H-imidazo[4,5-b]pyrazine-6-carboxamide
SMILESO=C(NOCC(O)CO)c1nc2[nH]cnc2nc1Nc1ccc(I)cc1F
InChIInChI=1S/C15H14FIN6O4/c16-9-3-7(17)1-2-10(9)20-12-11(15(26)23-27-5-8(25)4-24)21-13-14(22-12)19-6-18-13/h1-3,6,8,24-25H,4-5H2,(H,23,26)(H2,18,19,20,21,22)
InChIKeyKXQYBWVYAAKJCI-UHFFFAOYSA-N
MW488.22 g/mol
LogP0.85
Rot. Bonds7

About N-(2,3-dihydroxypropoxy)-5-(2-fluoro-4-iodoanilino)-1H-imidazo[4,5-b]pyrazine-6-carboxamide

N-(2,3-dihydroxypropoxy)-5-(2-fluoro-4-iodoanilino)-1H-imidazo[4,5-b]pyrazine-6-carboxamide (PubChem CID 140602340) has the molecular formula C15H14FIN6O4 and a molecular weight of 488.22 g/mol. Its IUPAC name is N-(2,3-dihydroxypropoxy)-5-(2-fluoro-4-iodoanilino)-1H-imidazo[4,5-b]pyrazine-6-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropoxy)-5-(2-fluoro-4-iodoanilino)-1H-imidazo[4,5-b]pyrazine-6-carboxamide
PubChem CID140602340
Molecular FormulaC15H14FIN6O4
Molecular Weight488.22 g/mol
Exact Mass488.01
IUPAC NameN-(2,3-dihydroxypropoxy)-5-(2-fluoro-4-iodoanilino)-1H-imidazo[4,5-b]pyrazine-6-carboxamide
SMILESO=C(NOCC(O)CO)c1nc2[nH]cnc2nc1Nc1ccc(I)cc1F
InChIInChI=1S/C15H14FIN6O4/c16-9-3-7(17)1-2-10(9)20-12-11(15(26)23-27-5-8(25)4-24)21-13-14(22-12)19-6-18-13/h1-3,6,8,24-25H,4-5H2,(H,23,26)(H2,18,19,20,21,22)
InChIKeyKXQYBWVYAAKJCI-UHFFFAOYSA-N
XLogP0.85
TPSA145.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.22
LogP ≤ 50.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

6-chloro-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)pyridazine-4-carboxamide
CID 59424202
5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 22286479
5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74403119
5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74402613
N-[(2R)-2,3-dihydroxypropoxy]-6-(2-fluoro-4-iodoanilino)-1-oxo-2,3-dihydroisoindole-5-carboxamide
CID 45107546
7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
CID 59596529
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxybutoxy)benzamide
CID 22271671
2-(2-chloro-4-iodoanilino)-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide;2-(2-chloro-4-iodoanilino)-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide
CID 45481529
N-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
CID 25108961
N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyrimidine-4-carboxamide
CID 90656538
2-chloro-N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)pyrimidine-4-carboxamide
CID 90656549
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide
CID 22285996

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropoxy)-5-(2-fluoro-4-iodoanilino)-1H-imidazo[4,5-b]pyrazine-6-carboxamide?
The IUPAC name of N-(2,3-dihydroxypropoxy)-5-(2-fluoro-4-iodoanilino)-1H-imidazo[4,5-b]pyrazine-6-carboxamide (CID 140602340) is N-(2,3-dihydroxypropoxy)-5-(2-fluoro-4-iodoanilino)-1H-imidazo[4,5-b]pyrazine-6-carboxamide.
What is the SMILES notation for N-(2,3-dihydroxypropoxy)-5-(2-fluoro-4-iodoanilino)-1H-imidazo[4,5-b]pyrazine-6-carboxamide?
The canonical SMILES for N-(2,3-dihydroxypropoxy)-5-(2-fluoro-4-iodoanilino)-1H-imidazo[4,5-b]pyrazine-6-carboxamide is O=C(NOCC(O)CO)c1nc2[nH]cnc2nc1Nc1ccc(I)cc1F.
What is the InChIKey of N-(2,3-dihydroxypropoxy)-5-(2-fluoro-4-iodoanilino)-1H-imidazo[4,5-b]pyrazine-6-carboxamide?
The InChIKey is KXQYBWVYAAKJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FIN6O4/c16-9-3-7(17)1-2-10(9)20-12-11(15(26)23-27-5-8(25)4-24)21-13-14(22-12)19-6-18-13/h1-3,6,8,24-25H,4-5H2,(H,23,26)(H2,18,19,20,21,22).
What are the key properties of N-(2,3-dihydroxypropoxy)-5-(2-fluoro-4-iodoanilino)-1H-imidazo[4,5-b]pyrazine-6-carboxamide?
N-(2,3-dihydroxypropoxy)-5-(2-fluoro-4-iodoanilino)-1H-imidazo[4,5-b]pyrazine-6-carboxamide has a molecular weight of 488.22 g/mol, XLogP of 0.85, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropoxy)-5-(2-fluoro-4-iodoanilino)-1H-imidazo[4,5-b]pyrazine-6-carboxamide is sourced from PubChem (CID 140602340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).