[5-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-3-chloro-4,5-difluorocyclohexa-1,3-dien-1-yl]azanide;pyridine-2-carboxylic acid

C17H16ClF4N4O3- — CID 159705228

IUPAC[5-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-3-chloro-4,5-difluorocyclohexa-1,3-dien-1-yl]azanide;pyridine-2-carboxylic acid
SMILESO=C(O)c1ccccn1.[NH-]C1=CC(Cl)=C(F)C(F)(C2(C(F)F)COCC(N)=N2)C1
InChIInChI=1S/C11H11ClF4N3O.C6H5NO2/c12-6-1-5(17)2-10(16,8(6)13)11(9(14)15)4-20-3-7(18)19-11;8-6(9)5-3-1-2-4-7-5/h1,9,17H,2-4H2,(H2,18,19);1-4H,(H,8,9)/q-1;
InChIKeyMYCWRUQELKIXLW-UHFFFAOYSA-N
MW435.79 g/mol
LogP3.63
Rot. Bonds3

About [5-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-3-chloro-4,5-difluorocyclohexa-1,3-dien-1-yl]azanide;pyridine-2-carboxylic acid

[5-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-3-chloro-4,5-difluorocyclohexa-1,3-dien-1-yl]azanide;pyridine-2-carboxylic acid (PubChem CID 159705228) has the molecular formula C17H16ClF4N4O3- and a molecular weight of 435.79 g/mol. Its IUPAC name is [5-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-3-chloro-4,5-difluorocyclohexa-1,3-dien-1-yl]azanide;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name[5-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-3-chloro-4,5-difluorocyclohexa-1,3-dien-1-yl]azanide;pyridine-2-carboxylic acid
PubChem CID159705228
Molecular FormulaC17H16ClF4N4O3-
Molecular Weight435.79 g/mol
Exact Mass435.09
IUPAC Name[5-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-3-chloro-4,5-difluorocyclohexa-1,3-dien-1-yl]azanide;pyridine-2-carboxylic acid
SMILESO=C(O)c1ccccn1.[NH-]C1=CC(Cl)=C(F)C(F)(C2(C(F)F)COCC(N)=N2)C1
InChIInChI=1S/C11H11ClF4N3O.C6H5NO2/c12-6-1-5(17)2-10(16,8(6)13)11(9(14)15)4-20-3-7(18)19-11;8-6(9)5-3-1-2-4-7-5/h1,9,17H,2-4H2,(H2,18,19);1-4H,(H,8,9)/q-1;
InChIKeyMYCWRUQELKIXLW-UHFFFAOYSA-N
XLogP3.63
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.79
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [5-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-3-chloro-4,5-difluorocyclohexa-1,3-dien-1-yl]azanide;pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-3-chloro-4,5-difluorocyclohexa-1,3-dien-1-yl]azanide;pyridine-2-carboxylic acid?
The IUPAC name of [5-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-3-chloro-4,5-difluorocyclohexa-1,3-dien-1-yl]azanide;pyridine-2-carboxylic acid (CID 159705228) is [5-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-3-chloro-4,5-difluorocyclohexa-1,3-dien-1-yl]azanide;pyridine-2-carboxylic acid.
What is the SMILES notation for [5-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-3-chloro-4,5-difluorocyclohexa-1,3-dien-1-yl]azanide;pyridine-2-carboxylic acid?
The canonical SMILES for [5-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-3-chloro-4,5-difluorocyclohexa-1,3-dien-1-yl]azanide;pyridine-2-carboxylic acid is O=C(O)c1ccccn1.[NH-]C1=CC(Cl)=C(F)C(F)(C2(C(F)F)COCC(N)=N2)C1.
What is the InChIKey of [5-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-3-chloro-4,5-difluorocyclohexa-1,3-dien-1-yl]azanide;pyridine-2-carboxylic acid?
The InChIKey is MYCWRUQELKIXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF4N3O.C6H5NO2/c12-6-1-5(17)2-10(16,8(6)13)11(9(14)15)4-20-3-7(18)19-11;8-6(9)5-3-1-2-4-7-5/h1,9,17H,2-4H2,(H2,18,19);1-4H,(H,8,9)/q-1;.
What are the key properties of [5-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-3-chloro-4,5-difluorocyclohexa-1,3-dien-1-yl]azanide;pyridine-2-carboxylic acid?
[5-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-3-chloro-4,5-difluorocyclohexa-1,3-dien-1-yl]azanide;pyridine-2-carboxylic acid has a molecular weight of 435.79 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-3-chloro-4,5-difluorocyclohexa-1,3-dien-1-yl]azanide;pyridine-2-carboxylic acid is sourced from PubChem (CID 159705228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).