acetic acid;N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]-5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxamide

C19H21ClFN5O4 — CID 173385082

IUPACacetic acid;N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]-5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxamide
SMILESCC(=O)O.[2H]c1nc(C(=O)Nc2cc(C3(CF)COCC(N)=N3)ccn2)c(C([2H])([2H])[2H])c([2H])c1Cl
InChIInChI=1S/C17H17ClFN5O2.C2H4O2/c1-10-4-12(18)6-22-15(10)16(25)23-14-5-11(2-3-21-14)17(8-19)9-26-7-13(20)24-17;1-2(3)4/h2-6H,7-9H2,1H3,(H2,20,24)(H,21,23,25);1H3,(H,3,4)/i1D3,4D,6D;
InChIKeyPXERYGPWAQZQCW-RHHNTPCRSA-N
MW442.89 g/mol
LogP2.33
Rot. Bonds5

About acetic acid;N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]-5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxamide

acetic acid;N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]-5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxamide (PubChem CID 173385082) has the molecular formula C19H21ClFN5O4 and a molecular weight of 442.89 g/mol. Its IUPAC name is acetic acid;N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]-5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Nameacetic acid;N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]-5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxamide
PubChem CID173385082
Molecular FormulaC19H21ClFN5O4
Molecular Weight442.89 g/mol
Exact Mass442.16
IUPAC Nameacetic acid;N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]-5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxamide
SMILESCC(=O)O.[2H]c1nc(C(=O)Nc2cc(C3(CF)COCC(N)=N3)ccn2)c(C([2H])([2H])[2H])c([2H])c1Cl
InChIInChI=1S/C17H17ClFN5O2.C2H4O2/c1-10-4-12(18)6-22-15(10)16(25)23-14-5-11(2-3-21-14)17(8-19)9-26-7-13(20)24-17;1-2(3)4/h2-6H,7-9H2,1H3,(H2,20,24)(H,21,23,25);1H3,(H,3,4)/i1D3,4D,6D;
InChIKeyPXERYGPWAQZQCW-RHHNTPCRSA-N
XLogP2.33
TPSA139.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.89
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze acetic acid;N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]-5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]-5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxamide?
The IUPAC name of acetic acid;N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]-5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxamide (CID 173385082) is acetic acid;N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]-5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxamide.
What is the SMILES notation for acetic acid;N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]-5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxamide?
The canonical SMILES for acetic acid;N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]-5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxamide is CC(=O)O.[2H]c1nc(C(=O)Nc2cc(C3(CF)COCC(N)=N3)ccn2)c(C([2H])([2H])[2H])c([2H])c1Cl.
What is the InChIKey of acetic acid;N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]-5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxamide?
The InChIKey is PXERYGPWAQZQCW-RHHNTPCRSA-N. The full InChI is InChI=1S/C17H17ClFN5O2.C2H4O2/c1-10-4-12(18)6-22-15(10)16(25)23-14-5-11(2-3-21-14)17(8-19)9-26-7-13(20)24-17;1-2(3)4/h2-6H,7-9H2,1H3,(H2,20,24)(H,21,23,25);1H3,(H,3,4)/i1D3,4D,6D;.
What are the key properties of acetic acid;N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]-5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxamide?
acetic acid;N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]-5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxamide has a molecular weight of 442.89 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]-5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxamide is sourced from PubChem (CID 173385082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).