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

C22H21FIN3O2 — CID 139878864

IUPACN-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrrol-1-ylbenzamide
SMILESCc1cc(I)ccc1Nc1cc(F)c(-n2cccc2)cc1C(=O)NOCC1CC1
InChIInChI=1S/C22H21FIN3O2/c1-14-10-16(24)6-7-19(14)25-20-12-18(23)21(27-8-2-3-9-27)11-17(20)22(28)26-29-13-15-4-5-15/h2-3,6-12,15,25H,4-5,13H2,1H3,(H,26,28)
InChIKeyITDZFMIQTGWPOM-UHFFFAOYSA-N
MW505.33 g/mol
LogP5.34
Rot. Bonds7

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

N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrrol-1-ylbenzamide (PubChem CID 139878864) has the molecular formula C22H21FIN3O2 and a molecular weight of 505.33 g/mol. Its IUPAC name is N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrrol-1-ylbenzamide
PubChem CID139878864
Molecular FormulaC22H21FIN3O2
Molecular Weight505.33 g/mol
Exact Mass505.07
IUPAC NameN-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrrol-1-ylbenzamide
SMILESCc1cc(I)ccc1Nc1cc(F)c(-n2cccc2)cc1C(=O)NOCC1CC1
InChIInChI=1S/C22H21FIN3O2/c1-14-10-16(24)6-7-19(14)25-20-12-18(23)21(27-8-2-3-9-27)11-17(20)22(28)26-29-13-15-4-5-15/h2-3,6-12,15,25H,4-5,13H2,1H3,(H,26,28)
InChIKeyITDZFMIQTGWPOM-UHFFFAOYSA-N
XLogP5.34
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.33
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-pyrazol-1-ylbenzamide
CID 139878974
2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-5-fluoro-4-pyrrol-1-ylbenzamide
CID 139878765
5-chloro-N-(cyclopropylmethoxy)-2-(4-iodoanilino)-4-pyrrol-1-ylbenzamide
CID 139878859
5-bromo-N-(cyclopropylmethoxy)-2-(4-iodoanilino)-4-pyrrol-1-ylbenzamide
CID 139878902
N-(cyclopropylmethoxy)-2-(4-iodo-2-methylanilino)-4-(phenylsulfamoyl)benzamide
CID 22707338
N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(phenylsulfamoyl)benzamide
CID 22707220
methyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate
CID 11478420
4,5-difluoro-N-(3-hydroxy-2,2-dimethylpropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286142
N-[cyclobutyl(hydroxy)methoxy]-4,5-difluoro-2-(4-iodo-2-methylanilino)benzamide
CID 22286539
N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide
CID 58781123
5-chloro-4-fluoro-N-(3-hydroxy-3-methylbutoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286040
4,5-difluoro-N-(3-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 87738648

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrrol-1-ylbenzamide?
The IUPAC name of N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrrol-1-ylbenzamide (CID 139878864) is N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrrol-1-ylbenzamide?
The canonical SMILES for N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrrol-1-ylbenzamide is Cc1cc(I)ccc1Nc1cc(F)c(-n2cccc2)cc1C(=O)NOCC1CC1.
What is the InChIKey of N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrrol-1-ylbenzamide?
The InChIKey is ITDZFMIQTGWPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FIN3O2/c1-14-10-16(24)6-7-19(14)25-20-12-18(23)21(27-8-2-3-9-27)11-17(20)22(28)26-29-13-15-4-5-15/h2-3,6-12,15,25H,4-5,13H2,1H3,(H,26,28).
What are the key properties of N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrrol-1-ylbenzamide?
N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrrol-1-ylbenzamide has a molecular weight of 505.33 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrrol-1-ylbenzamide is sourced from PubChem (CID 139878864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).