(5R)-5-(5-amino-1,2-difluorocyclohexa-2,4-dien-1-yl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine;5-(2-methoxyethoxy)pyridine-2-carboxylic acid

C20H24F4N4O5 — CID 171927595

IUPAC(5R)-5-(5-amino-1,2-difluorocyclohexa-2,4-dien-1-yl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine;5-(2-methoxyethoxy)pyridine-2-carboxylic acid
SMILESCOCCOc1ccc(C(=O)O)nc1.NC1=CC=C(F)C(F)([C@@]2(C(F)F)COCC(N)=N2)C1
InChIInChI=1S/C11H13F4N3O.C9H11NO4/c12-7-2-1-6(16)3-10(7,15)11(9(13)14)5-19-4-8(17)18-11;1-13-4-5-14-7-2-3-8(9(11)12)10-6-7/h1-2,9H,3-5,16H2,(H2,17,18);2-3,6H,4-5H2,1H3,(H,11,12)/t10?,11-;/m0./s1
InChIKeyWHIDTWJCSDPBOV-GQNCZFCYSA-N
MW476.43 g/mol
LogP1.99
Rot. Bonds7

About (5R)-5-(5-amino-1,2-difluorocyclohexa-2,4-dien-1-yl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine;5-(2-methoxyethoxy)pyridine-2-carboxylic acid

(5R)-5-(5-amino-1,2-difluorocyclohexa-2,4-dien-1-yl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine;5-(2-methoxyethoxy)pyridine-2-carboxylic acid (PubChem CID 171927595) has the molecular formula C20H24F4N4O5 and a molecular weight of 476.43 g/mol. Its IUPAC name is (5R)-5-(5-amino-1,2-difluorocyclohexa-2,4-dien-1-yl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine;5-(2-methoxyethoxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-5-(5-amino-1,2-difluorocyclohexa-2,4-dien-1-yl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine;5-(2-methoxyethoxy)pyridine-2-carboxylic acid
PubChem CID171927595
Molecular FormulaC20H24F4N4O5
Molecular Weight476.43 g/mol
Exact Mass476.17
IUPAC Name(5R)-5-(5-amino-1,2-difluorocyclohexa-2,4-dien-1-yl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine;5-(2-methoxyethoxy)pyridine-2-carboxylic acid
SMILESCOCCOc1ccc(C(=O)O)nc1.NC1=CC=C(F)C(F)([C@@]2(C(F)F)COCC(N)=N2)C1
InChIInChI=1S/C11H13F4N3O.C9H11NO4/c12-7-2-1-6(16)3-10(7,15)11(9(13)14)5-19-4-8(17)18-11;1-13-4-5-14-7-2-3-8(9(11)12)10-6-7/h1-2,9H,3-5,16H2,(H2,17,18);2-3,6H,4-5H2,1H3,(H,11,12)/t10?,11-;/m0./s1
InChIKeyWHIDTWJCSDPBOV-GQNCZFCYSA-N
XLogP1.99
TPSA142.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5R)-5-(5-amino-1,2-difluorocyclohexa-2,4-dien-1-yl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine;5-(2-methoxyethoxy)pyridine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-(2-methoxyethoxy)pyridine-2-carboxamide;hydrochloride
CID 140586559
[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
methyl 5-(2-methoxyethoxy)pyridine-2-carboxylate
CID 66665588
5-(6-ethoxy-6-oxohexoxy)pyridine-2-carboxylic acid
CID 79794520
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone
CID 58155279
5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine
CID 78108151
5-(2-phenoxyethoxy)pyridine-2-carboxylic acid
CID 79794959
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide;formic acid
CID 54578014
5-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxypyridine-2-carboxylic acid
CID 79794427
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone;formic acid
CID 159469424
5-(4-ethoxy-4-oxobutoxy)pyridine-2-carboxylic acid
CID 156739390
5-(2-pyrrolidin-1-ylethoxy)pyridine-2-carboxylic acid
CID 79793888

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(5-amino-1,2-difluorocyclohexa-2,4-dien-1-yl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine;5-(2-methoxyethoxy)pyridine-2-carboxylic acid?
The IUPAC name of (5R)-5-(5-amino-1,2-difluorocyclohexa-2,4-dien-1-yl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine;5-(2-methoxyethoxy)pyridine-2-carboxylic acid (CID 171927595) is (5R)-5-(5-amino-1,2-difluorocyclohexa-2,4-dien-1-yl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine;5-(2-methoxyethoxy)pyridine-2-carboxylic acid.
What is the SMILES notation for (5R)-5-(5-amino-1,2-difluorocyclohexa-2,4-dien-1-yl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine;5-(2-methoxyethoxy)pyridine-2-carboxylic acid?
The canonical SMILES for (5R)-5-(5-amino-1,2-difluorocyclohexa-2,4-dien-1-yl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine;5-(2-methoxyethoxy)pyridine-2-carboxylic acid is COCCOc1ccc(C(=O)O)nc1.NC1=CC=C(F)C(F)([C@@]2(C(F)F)COCC(N)=N2)C1.
What is the InChIKey of (5R)-5-(5-amino-1,2-difluorocyclohexa-2,4-dien-1-yl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine;5-(2-methoxyethoxy)pyridine-2-carboxylic acid?
The InChIKey is WHIDTWJCSDPBOV-GQNCZFCYSA-N. The full InChI is InChI=1S/C11H13F4N3O.C9H11NO4/c12-7-2-1-6(16)3-10(7,15)11(9(13)14)5-19-4-8(17)18-11;1-13-4-5-14-7-2-3-8(9(11)12)10-6-7/h1-2,9H,3-5,16H2,(H2,17,18);2-3,6H,4-5H2,1H3,(H,11,12)/t10?,11-;/m0./s1.
What are the key properties of (5R)-5-(5-amino-1,2-difluorocyclohexa-2,4-dien-1-yl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine;5-(2-methoxyethoxy)pyridine-2-carboxylic acid?
(5R)-5-(5-amino-1,2-difluorocyclohexa-2,4-dien-1-yl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine;5-(2-methoxyethoxy)pyridine-2-carboxylic acid has a molecular weight of 476.43 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(5-amino-1,2-difluorocyclohexa-2,4-dien-1-yl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine;5-(2-methoxyethoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 171927595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).