N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrazol-1-ylbenzamide

C21H20FIN4O2 — CID 139878974

IUPACN-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrazol-1-ylbenzamide
SMILESCc1cc(I)ccc1Nc1cc(F)c(-n2cccn2)cc1C(=O)NOCC1CC1
InChIInChI=1S/C21H20FIN4O2/c1-13-9-15(23)5-6-18(13)25-19-11-17(22)20(27-8-2-7-24-27)10-16(19)21(28)26-29-12-14-3-4-14/h2,5-11,14,25H,3-4,12H2,1H3,(H,26,28)
InChIKeyDXQVTFBNRUGTPM-UHFFFAOYSA-N
MW506.32 g/mol
LogP4.74
Rot. Bonds7

About N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrazol-1-ylbenzamide

N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrazol-1-ylbenzamide (PubChem CID 139878974) has the molecular formula C21H20FIN4O2 and a molecular weight of 506.32 g/mol. Its IUPAC name is N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrazol-1-ylbenzamide
PubChem CID139878974
Molecular FormulaC21H20FIN4O2
Molecular Weight506.32 g/mol
Exact Mass506.06
IUPAC NameN-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrazol-1-ylbenzamide
SMILESCc1cc(I)ccc1Nc1cc(F)c(-n2cccn2)cc1C(=O)NOCC1CC1
InChIInChI=1S/C21H20FIN4O2/c1-13-9-15(23)5-6-18(13)25-19-11-17(22)20(27-8-2-7-24-27)10-16(19)21(28)26-29-12-14-3-4-14/h2,5-11,14,25H,3-4,12H2,1H3,(H,26,28)
InChIKeyDXQVTFBNRUGTPM-UHFFFAOYSA-N
XLogP4.74
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.32
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrrol-1-ylbenzamide
CID 139878864
2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-5-fluoro-4-pyrrol-1-ylbenzamide
CID 139878765
N-(cyclopropylmethoxy)-2-(4-iodo-2-methylanilino)-4-(phenylsulfamoyl)benzamide
CID 22707338
5-bromo-N-hydroxy-2-(4-iodo-2-methylanilino)-4-pyrazol-1-ylbenzamide
CID 139878898
methyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate
CID 11478420
4-fluoro-N-hydroxy-2-(4-iodoanilino)-5-pyrazol-1-ylbenzamide
CID 139878965
N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide
CID 58781123
N-(cyclopropylmethoxy)-4-[(3-hydroxy-1-pyridin-4-ylpropyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide
CID 87966158
N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(phenylsulfamoyl)benzamide
CID 22707220
5-chloro-N-(cyclopropylmethoxy)-2-(4-iodoanilino)-4-pyrrol-1-ylbenzamide
CID 139878859
4,5-difluoro-N-(3-hydroxy-2,2-dimethylpropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286142
5-bromo-N-(cyclopropylmethoxy)-2-(4-iodoanilino)-4-pyrrol-1-ylbenzamide
CID 139878902

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrazol-1-ylbenzamide?
The IUPAC name of N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrazol-1-ylbenzamide (CID 139878974) is N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrazol-1-ylbenzamide?
The canonical SMILES for N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrazol-1-ylbenzamide is Cc1cc(I)ccc1Nc1cc(F)c(-n2cccn2)cc1C(=O)NOCC1CC1.
What is the InChIKey of N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrazol-1-ylbenzamide?
The InChIKey is DXQVTFBNRUGTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FIN4O2/c1-13-9-15(23)5-6-18(13)25-19-11-17(22)20(27-8-2-7-24-27)10-16(19)21(28)26-29-12-14-3-4-14/h2,5-11,14,25H,3-4,12H2,1H3,(H,26,28).
What are the key properties of N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrazol-1-ylbenzamide?
N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrazol-1-ylbenzamide has a molecular weight of 506.32 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrazol-1-ylbenzamide is sourced from PubChem (CID 139878974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).