2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-5-fluoro-4-pyrrol-1-ylbenzamide

C21H18ClFIN3O2 — CID 139878765

IUPAC2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-5-fluoro-4-pyrrol-1-ylbenzamide
SMILESO=C(NOCC1CC1)c1cc(F)c(-n2cccc2)cc1Nc1ccc(I)cc1Cl
InChIInChI=1S/C21H18ClFIN3O2/c22-16-9-14(24)5-6-18(16)25-19-11-20(27-7-1-2-8-27)17(23)10-15(19)21(28)26-29-12-13-3-4-13/h1-2,5-11,13,25H,3-4,12H2,(H,26,28)
InChIKeyYIQFFFFSYADMFB-UHFFFAOYSA-N
MW525.75 g/mol
LogP5.69
Rot. Bonds7

About 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-5-fluoro-4-pyrrol-1-ylbenzamide

2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-5-fluoro-4-pyrrol-1-ylbenzamide (PubChem CID 139878765) has the molecular formula C21H18ClFIN3O2 and a molecular weight of 525.75 g/mol. Its IUPAC name is 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-5-fluoro-4-pyrrol-1-ylbenzamide.

Molecular Properties

Compound Name2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-5-fluoro-4-pyrrol-1-ylbenzamide
PubChem CID139878765
Molecular FormulaC21H18ClFIN3O2
Molecular Weight525.75 g/mol
Exact Mass525.01
IUPAC Name2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-5-fluoro-4-pyrrol-1-ylbenzamide
SMILESO=C(NOCC1CC1)c1cc(F)c(-n2cccc2)cc1Nc1ccc(I)cc1Cl
InChIInChI=1S/C21H18ClFIN3O2/c22-16-9-14(24)5-6-18(16)25-19-11-20(27-7-1-2-8-27)17(23)10-15(19)21(28)26-29-12-13-3-4-13/h1-2,5-11,13,25H,3-4,12H2,(H,26,28)
InChIKeyYIQFFFFSYADMFB-UHFFFAOYSA-N
XLogP5.69
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.75
LogP ≤ 55.69
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-pyrrol-1-ylbenzamide
CID 139878864
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
5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
CID 22271643
N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrazol-1-ylbenzamide
CID 139878974
2-(2-chloro-4-iodoanilino)-5-fluoro-N-hydroxy-4-imidazol-1-ylbenzamide
CID 139878858
2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-[(1-hydroxycyclobutyl)methoxy]benzamide
CID 87738909
2-(2-bromo-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide;2-(2-bromo-4-iodoanilino)-N-(cyclopropylmethoxy)-4-fluorobenzamide;2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide;2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-4-fluorobenzamide;N-(cyclopropylmethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 173277062
5-chloro-2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide
CID 22286231
2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]benzamide
CID 22286415
2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide
CID 22285949
2-(2-chloro-4-iodoanilino)-5-fluoro-4-pyrazol-1-ylbenzoic acid
CID 139878764

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-5-fluoro-4-pyrrol-1-ylbenzamide?
The IUPAC name of 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-5-fluoro-4-pyrrol-1-ylbenzamide (CID 139878765) is 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-5-fluoro-4-pyrrol-1-ylbenzamide.
What is the SMILES notation for 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-5-fluoro-4-pyrrol-1-ylbenzamide?
The canonical SMILES for 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-5-fluoro-4-pyrrol-1-ylbenzamide is O=C(NOCC1CC1)c1cc(F)c(-n2cccc2)cc1Nc1ccc(I)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-5-fluoro-4-pyrrol-1-ylbenzamide?
The InChIKey is YIQFFFFSYADMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFIN3O2/c22-16-9-14(24)5-6-18(16)25-19-11-20(27-7-1-2-8-27)17(23)10-15(19)21(28)26-29-12-13-3-4-13/h1-2,5-11,13,25H,3-4,12H2,(H,26,28).
What are the key properties of 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-5-fluoro-4-pyrrol-1-ylbenzamide?
2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-5-fluoro-4-pyrrol-1-ylbenzamide has a molecular weight of 525.75 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-5-fluoro-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 139878765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).