N-[(2R)-2,3-dihydroxypropoxy]-4-(2-fluoro-4-iodoanilino)-1H-indazole-5-carboxamide

C17H16FIN4O4 — CID 44603143

IUPACN-[(2R)-2,3-dihydroxypropoxy]-4-(2-fluoro-4-iodoanilino)-1H-indazole-5-carboxamide
SMILESO=C(NOC[C@H](O)CO)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F
InChIInChI=1S/C17H16FIN4O4/c18-13-5-9(19)1-3-15(13)21-16-11(2-4-14-12(16)6-20-22-14)17(26)23-27-8-10(25)7-24/h1-6,10,21,24-25H,7-8H2,(H,20,22)(H,23,26)/t10-/m1/s1
InChIKeyGSFYVLMDLFXESB-SNVBAGLBSA-N
MW486.24 g/mol
LogP2.06
Rot. Bonds7

About N-[(2R)-2,3-dihydroxypropoxy]-4-(2-fluoro-4-iodoanilino)-1H-indazole-5-carboxamide

N-[(2R)-2,3-dihydroxypropoxy]-4-(2-fluoro-4-iodoanilino)-1H-indazole-5-carboxamide (PubChem CID 44603143) has the molecular formula C17H16FIN4O4 and a molecular weight of 486.24 g/mol. Its IUPAC name is N-[(2R)-2,3-dihydroxypropoxy]-4-(2-fluoro-4-iodoanilino)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2,3-dihydroxypropoxy]-4-(2-fluoro-4-iodoanilino)-1H-indazole-5-carboxamide
PubChem CID44603143
Molecular FormulaC17H16FIN4O4
Molecular Weight486.24 g/mol
Exact Mass486.02
IUPAC NameN-[(2R)-2,3-dihydroxypropoxy]-4-(2-fluoro-4-iodoanilino)-1H-indazole-5-carboxamide
SMILESO=C(NOC[C@H](O)CO)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F
InChIInChI=1S/C17H16FIN4O4/c18-13-5-9(19)1-3-15(13)21-16-11(2-4-14-12(16)6-20-22-14)17(26)23-27-8-10(25)7-24/h1-6,10,21,24-25H,7-8H2,(H,20,22)(H,23,26)/t10-/m1/s1
InChIKeyGSFYVLMDLFXESB-SNVBAGLBSA-N
XLogP2.06
TPSA119.50 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.24
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

4-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-1h-Indazole-5-Carboxamide
CID 44545708
4-(4-Bromo-2-fluoro-phenylamino)-1H-indazole-5-carboxylic acid (2-hydroxy-ethoxy)-amide
CID 44603144
N-Ethoxy-4-[(2-fluoro-4-iodophenyl)amino]-1H-indazole-5-carboxamide
CID 44603148
4-(2-Fluoro-4-iodo-phenylamino)-1H-indazole-5-carboxylic acid cyclopropylmethoxy-amide
CID 44603204
[4-(2-Fluoro-4-iodo-phenylamino)-1H-indazol-5-yl]-(3-hydroxy-azetidin-1-yl)-methanone
CID 44603207
4-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)-1H-indazole-5-carboxamide
CID 57523121
2,4-Difluoro-5-(4-hydroxypiperidino)-N-(1H-6-indazolyl)benzamide
CID 501355
4-(4-Bromo-2-fluoro-phenylamino)-1H-indazole-5-carboxylic acid ((S)-2-hydroxy-propoxy)-amide
CID 44603145
4-(2-Fluoro-4-methylsulfanyl-phenylamino)-1H-indazole-5-carboxylic acid (2-hydroxy-ethoxy)-amide
CID 44603147
4-(2-Fluoro-4-iodo-phenylamino)-1H-indazole-5-carboxylic acid (tetrahydro-pyran-4-yloxy)-amide
CID 44603203
4-[(2-Fluoro-4-iodophenyl)amino]-N-methoxy-1H-indazole-5-carboxamide
CID 44603205
4-(2-Fluoro-4-iodo-phenylamino)-1H-indazole-5-carboxylic acid methoxy-methyl-amide
CID 44603206

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2,3-dihydroxypropoxy]-4-(2-fluoro-4-iodoanilino)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(2R)-2,3-dihydroxypropoxy]-4-(2-fluoro-4-iodoanilino)-1H-indazole-5-carboxamide (CID 44603143) is N-[(2R)-2,3-dihydroxypropoxy]-4-(2-fluoro-4-iodoanilino)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(2R)-2,3-dihydroxypropoxy]-4-(2-fluoro-4-iodoanilino)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(2R)-2,3-dihydroxypropoxy]-4-(2-fluoro-4-iodoanilino)-1H-indazole-5-carboxamide is O=C(NOC[C@H](O)CO)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F.
What is the InChIKey of N-[(2R)-2,3-dihydroxypropoxy]-4-(2-fluoro-4-iodoanilino)-1H-indazole-5-carboxamide?
The InChIKey is GSFYVLMDLFXESB-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16FIN4O4/c18-13-5-9(19)1-3-15(13)21-16-11(2-4-14-12(16)6-20-22-14)17(26)23-27-8-10(25)7-24/h1-6,10,21,24-25H,7-8H2,(H,20,22)(H,23,26)/t10-/m1/s1.
What are the key properties of N-[(2R)-2,3-dihydroxypropoxy]-4-(2-fluoro-4-iodoanilino)-1H-indazole-5-carboxamide?
N-[(2R)-2,3-dihydroxypropoxy]-4-(2-fluoro-4-iodoanilino)-1H-indazole-5-carboxamide has a molecular weight of 486.24 g/mol, XLogP of 2.06, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2,3-dihydroxypropoxy]-4-(2-fluoro-4-iodoanilino)-1H-indazole-5-carboxamide is sourced from PubChem (CID 44603143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).