4-bromo-N-[(Z)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide

C15H14BrF2N3O3 — CID 8983105

IUPAC4-bromo-N-[(Z)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
SMILESCOc1cc(/C(C)=N\NC(=O)c2cc(Br)c[nH]2)ccc1OC(F)F
InChIInChI=1S/C15H14BrF2N3O3/c1-8(20-21-14(22)11-6-10(16)7-19-11)9-3-4-12(24-15(17)18)13(5-9)23-2/h3-7,15,19H,1-2H3,(H,21,22)/b20-8-
InChIKeyFJZBIZZCENVXTO-ZBKNUEDVSA-N
MW402.20 g/mol
LogP3.54
Rot. Bonds6

About 4-bromo-N-[(Z)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide

4-bromo-N-[(Z)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide (PubChem CID 8983105) has the molecular formula C15H14BrF2N3O3 and a molecular weight of 402.20 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
PubChem CID8983105
Molecular FormulaC15H14BrF2N3O3
Molecular Weight402.20 g/mol
Exact Mass401.02
IUPAC Name4-bromo-N-[(Z)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
SMILESCOc1cc(/C(C)=N\NC(=O)c2cc(Br)c[nH]2)ccc1OC(F)F
InChIInChI=1S/C15H14BrF2N3O3/c1-8(20-21-14(22)11-6-10(16)7-19-11)9-3-4-12(24-15(17)18)13(5-9)23-2/h3-7,15,19H,1-2H3,(H,21,22)/b20-8-
InChIKeyFJZBIZZCENVXTO-ZBKNUEDVSA-N
XLogP3.54
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.20
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(Z)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(Z)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide (CID 8983105) is 4-bromo-N-[(Z)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(Z)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(Z)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide is COc1cc(/C(C)=N\NC(=O)c2cc(Br)c[nH]2)ccc1OC(F)F.
What is the InChIKey of 4-bromo-N-[(Z)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide?
The InChIKey is FJZBIZZCENVXTO-ZBKNUEDVSA-N. The full InChI is InChI=1S/C15H14BrF2N3O3/c1-8(20-21-14(22)11-6-10(16)7-19-11)9-3-4-12(24-15(17)18)13(5-9)23-2/h3-7,15,19H,1-2H3,(H,21,22)/b20-8-.
What are the key properties of 4-bromo-N-[(Z)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide?
4-bromo-N-[(Z)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide has a molecular weight of 402.20 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 8983105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).