N'-(4-bromo-1-methylpyrrole-2-carbonyl)-2-(difluoromethylsulfanyl)pyridine-3-carbohydrazide

C13H11BrF2N4O2S — CID 24552609

IUPACN'-(4-bromo-1-methylpyrrole-2-carbonyl)-2-(difluoromethylsulfanyl)pyridine-3-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNC(=O)c1cccnc1SC(F)F
InChIInChI=1S/C13H11BrF2N4O2S/c1-20-6-7(14)5-9(20)11(22)19-18-10(21)8-3-2-4-17-12(8)23-13(15)16/h2-6,13H,1H3,(H,18,21)(H,19,22)
InChIKeyFOEDQJRGZGOBNM-UHFFFAOYSA-N
MW405.22 g/mol
LogP2.57
Rot. Bonds4

About N'-(4-bromo-1-methylpyrrole-2-carbonyl)-2-(difluoromethylsulfanyl)pyridine-3-carbohydrazide

N'-(4-bromo-1-methylpyrrole-2-carbonyl)-2-(difluoromethylsulfanyl)pyridine-3-carbohydrazide (PubChem CID 24552609) has the molecular formula C13H11BrF2N4O2S and a molecular weight of 405.22 g/mol. Its IUPAC name is N'-(4-bromo-1-methylpyrrole-2-carbonyl)-2-(difluoromethylsulfanyl)pyridine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(4-bromo-1-methylpyrrole-2-carbonyl)-2-(difluoromethylsulfanyl)pyridine-3-carbohydrazide
PubChem CID24552609
Molecular FormulaC13H11BrF2N4O2S
Molecular Weight405.22 g/mol
Exact Mass403.98
IUPAC NameN'-(4-bromo-1-methylpyrrole-2-carbonyl)-2-(difluoromethylsulfanyl)pyridine-3-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNC(=O)c1cccnc1SC(F)F
InChIInChI=1S/C13H11BrF2N4O2S/c1-20-6-7(14)5-9(20)11(22)19-18-10(21)8-3-2-4-17-12(8)23-13(15)16/h2-6,13H,1H3,(H,18,21)(H,19,22)
InChIKeyFOEDQJRGZGOBNM-UHFFFAOYSA-N
XLogP2.57
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N'-[2-(difluoromethoxy)benzoyl]-1-methylpyrrole-2-carbohydrazide
CID 31293480
2-(difluoromethylsulfanyl)-N'-(1H-pyrrole-2-carbonyl)pyridine-3-carbohydrazide
CID 78813989
N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
CID 55976011
4-bromo-N'-(4-fluorobenzoyl)-1-methylpyrrole-2-carbohydrazide
CID 27036737
N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 87008601
2-(difluoromethylsulfanyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 18128699
2-(difluoromethylsulfanyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]pyridine-3-carbohydrazide
CID 24547275
2-(difluoromethylsulfanyl)-N'-[5-(phenoxymethyl)furan-2-carbonyl]pyridine-3-carbohydrazide
CID 24553921
propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55475285
4-bromo-1-methyl-N'-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]pyrrole-2-carbohydrazide
CID 31315212
N-[2-[(1R)-1-cyclopropylethyl]pyrazol-3-yl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
CID 8891326
4-bromo-1-methyl-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide
CID 43411105

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-1-methylpyrrole-2-carbonyl)-2-(difluoromethylsulfanyl)pyridine-3-carbohydrazide?
The IUPAC name of N'-(4-bromo-1-methylpyrrole-2-carbonyl)-2-(difluoromethylsulfanyl)pyridine-3-carbohydrazide (CID 24552609) is N'-(4-bromo-1-methylpyrrole-2-carbonyl)-2-(difluoromethylsulfanyl)pyridine-3-carbohydrazide.
What is the SMILES notation for N'-(4-bromo-1-methylpyrrole-2-carbonyl)-2-(difluoromethylsulfanyl)pyridine-3-carbohydrazide?
The canonical SMILES for N'-(4-bromo-1-methylpyrrole-2-carbonyl)-2-(difluoromethylsulfanyl)pyridine-3-carbohydrazide is Cn1cc(Br)cc1C(=O)NNC(=O)c1cccnc1SC(F)F.
What is the InChIKey of N'-(4-bromo-1-methylpyrrole-2-carbonyl)-2-(difluoromethylsulfanyl)pyridine-3-carbohydrazide?
The InChIKey is FOEDQJRGZGOBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N4O2S/c1-20-6-7(14)5-9(20)11(22)19-18-10(21)8-3-2-4-17-12(8)23-13(15)16/h2-6,13H,1H3,(H,18,21)(H,19,22).
What are the key properties of N'-(4-bromo-1-methylpyrrole-2-carbonyl)-2-(difluoromethylsulfanyl)pyridine-3-carbohydrazide?
N'-(4-bromo-1-methylpyrrole-2-carbonyl)-2-(difluoromethylsulfanyl)pyridine-3-carbohydrazide has a molecular weight of 405.22 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-1-methylpyrrole-2-carbonyl)-2-(difluoromethylsulfanyl)pyridine-3-carbohydrazide is sourced from PubChem (CID 24552609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).