N-(3-amino-5-nitro-2-pyridinyl)-4-bromo-N-(4-bromo-2,2-difluorobutanoyl)-2,2-difluorobutanamide

C13H12Br2F4N4O4 — CID 154331347

IUPACN-(3-amino-5-nitro-2-pyridinyl)-4-bromo-N-(4-bromo-2,2-difluorobutanoyl)-2,2-difluorobutanamide
SMILESNc1cc([N+](=O)[O-])cnc1N(C(=O)C(F)(F)CCBr)C(=O)C(F)(F)CCBr
InChIInChI=1S/C13H12Br2F4N4O4/c14-3-1-12(16,17)10(24)22(11(25)13(18,19)2-4-15)9-8(20)5-7(6-21-9)23(26)27/h5-6H,1-4,20H2
InChIKeyKEVCXRCBVSCOKS-UHFFFAOYSA-N
MW524.06 g/mol
LogP3.27
Rot. Bonds8

About N-(3-amino-5-nitro-2-pyridinyl)-4-bromo-N-(4-bromo-2,2-difluorobutanoyl)-2,2-difluorobutanamide

N-(3-amino-5-nitro-2-pyridinyl)-4-bromo-N-(4-bromo-2,2-difluorobutanoyl)-2,2-difluorobutanamide (PubChem CID 154331347) has the molecular formula C13H12Br2F4N4O4 and a molecular weight of 524.06 g/mol. Its IUPAC name is N-(3-amino-5-nitro-2-pyridinyl)-4-bromo-N-(4-bromo-2,2-difluorobutanoyl)-2,2-difluorobutanamide.

Molecular Properties

Compound NameN-(3-amino-5-nitro-2-pyridinyl)-4-bromo-N-(4-bromo-2,2-difluorobutanoyl)-2,2-difluorobutanamide
PubChem CID154331347
Molecular FormulaC13H12Br2F4N4O4
Molecular Weight524.06 g/mol
Exact Mass521.92
IUPAC NameN-(3-amino-5-nitro-2-pyridinyl)-4-bromo-N-(4-bromo-2,2-difluorobutanoyl)-2,2-difluorobutanamide
SMILESNc1cc([N+](=O)[O-])cnc1N(C(=O)C(F)(F)CCBr)C(=O)C(F)(F)CCBr
InChIInChI=1S/C13H12Br2F4N4O4/c14-3-1-12(16,17)10(24)22(11(25)13(18,19)2-4-15)9-8(20)5-7(6-21-9)23(26)27/h5-6H,1-4,20H2
InChIKeyKEVCXRCBVSCOKS-UHFFFAOYSA-N
XLogP3.27
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.06
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-nitro-N-(5,5,5-trifluoropentyl)pyridine-3-carboxamide
CID 104599367
tert-butyl-(3-methyl-5-nitro-2-pyridinyl)carbamic acid
CID 66927025
2-bromo-5-nitro-3-(trifluoromethyl)pyridine
CID 53486350
ethyl 2-[(3-bromo-5-nitro-2-pyridinyl)-ethylamino]acetate
CID 79523362
N-[2-(aminomethyl)cyclopentyl]-3-bromo-N-methyl-5-nitropyridin-2-amine
CID 79524147
3-amino-5-nitrothieno[2,3-b]pyridine-2-carboxamide
CID 6611040
3-bromo-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine
CID 53407765
3-(bromomethyl)-2-(difluoromethyl)-5-nitropyridine
CID 130097890
2-chloro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 103803623
2-[(3-bromo-5-nitro-2-pyridinyl)-(2,2-difluoroethyl)amino]ethanol
CID 107484213
5-nitro-2-(trifluoromethyl)pyridine-3-thiol
CID 130923500
2-amino-N-(3-aminopropyl)-4-nitrobenzohydrazide
CID 145125005

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-5-nitro-2-pyridinyl)-4-bromo-N-(4-bromo-2,2-difluorobutanoyl)-2,2-difluorobutanamide?
The IUPAC name of N-(3-amino-5-nitro-2-pyridinyl)-4-bromo-N-(4-bromo-2,2-difluorobutanoyl)-2,2-difluorobutanamide (CID 154331347) is N-(3-amino-5-nitro-2-pyridinyl)-4-bromo-N-(4-bromo-2,2-difluorobutanoyl)-2,2-difluorobutanamide.
What is the SMILES notation for N-(3-amino-5-nitro-2-pyridinyl)-4-bromo-N-(4-bromo-2,2-difluorobutanoyl)-2,2-difluorobutanamide?
The canonical SMILES for N-(3-amino-5-nitro-2-pyridinyl)-4-bromo-N-(4-bromo-2,2-difluorobutanoyl)-2,2-difluorobutanamide is Nc1cc([N+](=O)[O-])cnc1N(C(=O)C(F)(F)CCBr)C(=O)C(F)(F)CCBr.
What is the InChIKey of N-(3-amino-5-nitro-2-pyridinyl)-4-bromo-N-(4-bromo-2,2-difluorobutanoyl)-2,2-difluorobutanamide?
The InChIKey is KEVCXRCBVSCOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2F4N4O4/c14-3-1-12(16,17)10(24)22(11(25)13(18,19)2-4-15)9-8(20)5-7(6-21-9)23(26)27/h5-6H,1-4,20H2.
What are the key properties of N-(3-amino-5-nitro-2-pyridinyl)-4-bromo-N-(4-bromo-2,2-difluorobutanoyl)-2,2-difluorobutanamide?
N-(3-amino-5-nitro-2-pyridinyl)-4-bromo-N-(4-bromo-2,2-difluorobutanoyl)-2,2-difluorobutanamide has a molecular weight of 524.06 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-5-nitro-2-pyridinyl)-4-bromo-N-(4-bromo-2,2-difluorobutanoyl)-2,2-difluorobutanamide is sourced from PubChem (CID 154331347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).