4-(aziridin-1-yl)-6-(difluoromethyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid

C12H9F5N2O4 — CID 88600985

IUPAC4-(aziridin-1-yl)-6-(difluoromethyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)O)c1N1CC1
InChIInChI=1S/C12H9F5N2O4/c1-23-11(22)4-6(9(13)14)18-8(12(15,16)17)5(10(20)21)7(4)19-2-3-19/h9H,2-3H2,1H3,(H,20,21)
InChIKeyBPUDQUPIGQMBDR-UHFFFAOYSA-N
MW340.20 g/mol
LogP2.34
Rot. Bonds4

About 4-(aziridin-1-yl)-6-(difluoromethyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid

4-(aziridin-1-yl)-6-(difluoromethyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 88600985) has the molecular formula C12H9F5N2O4 and a molecular weight of 340.20 g/mol. Its IUPAC name is 4-(aziridin-1-yl)-6-(difluoromethyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(aziridin-1-yl)-6-(difluoromethyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID88600985
Molecular FormulaC12H9F5N2O4
Molecular Weight340.20 g/mol
Exact Mass340.05
IUPAC Name4-(aziridin-1-yl)-6-(difluoromethyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)O)c1N1CC1
InChIInChI=1S/C12H9F5N2O4/c1-23-11(22)4-6(9(13)14)18-8(12(15,16)17)5(10(20)21)7(4)19-2-3-19/h9H,2-3H2,1H3,(H,20,21)
InChIKeyBPUDQUPIGQMBDR-UHFFFAOYSA-N
XLogP2.34
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6-(difluoromethyl)-5-methoxycarbonyl-4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 88600987
2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid
CID 57258105
methyl 5-amino-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 174316175
5-O-ethyl 3-O-methyl 4-pyrrolidin-1-yl-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013802
5-O-ethyl 3-O-methyl 4-(aziridin-1-yl)-2-[chloro(difluoro)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013797
methyl 2-(difluoromethyl)-5-(methylcarbamoyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 14013943
methyl 5-(2-chloro-2-oxoacetyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 174519418
methyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15117644
3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013820
methyl 2-(difluoromethyl)-5-[[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]sulfanylcarbonyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668788
5-O-ethyl 3-O-methyl 4-(azetidin-1-yl)-2-[chloro(difluoro)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013827
methyl 5-cyano-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668876

Frequently Asked Questions

What is the IUPAC name of 4-(aziridin-1-yl)-6-(difluoromethyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 4-(aziridin-1-yl)-6-(difluoromethyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 88600985) is 4-(aziridin-1-yl)-6-(difluoromethyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(aziridin-1-yl)-6-(difluoromethyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 4-(aziridin-1-yl)-6-(difluoromethyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid is COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)O)c1N1CC1.
What is the InChIKey of 4-(aziridin-1-yl)-6-(difluoromethyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is BPUDQUPIGQMBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5N2O4/c1-23-11(22)4-6(9(13)14)18-8(12(15,16)17)5(10(20)21)7(4)19-2-3-19/h9H,2-3H2,1H3,(H,20,21).
What are the key properties of 4-(aziridin-1-yl)-6-(difluoromethyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
4-(aziridin-1-yl)-6-(difluoromethyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 340.20 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aziridin-1-yl)-6-(difluoromethyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 88600985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).