[5-chloro-4,6-dideuterio-3-(trideuteriomethyl)-2-pyridinyl] N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]carbamate

C17H17ClFN5O3 — CID 118936564

IUPAC[5-chloro-4,6-dideuterio-3-(trideuteriomethyl)-2-pyridinyl] N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]carbamate
SMILES[2H]c1nc(OC(=O)Nc2cc(C3(CF)COCC(N)=N3)ccn2)c(C([2H])([2H])[2H])c([2H])c1Cl
InChIInChI=1S/C17H17ClFN5O3/c1-10-4-12(18)6-22-15(10)27-16(25)23-14-5-11(2-3-21-14)17(8-19)9-26-7-13(20)24-17/h2-6H,7-9H2,1H3,(H2,20,24)(H,21,23,25)/i1D3,4D,6D
InChIKeySAIQTFPFMWFYBL-VXYOWKKLSA-N
MW398.84 g/mol
LogP2.60
Rot. Bonds5

About [5-chloro-4,6-dideuterio-3-(trideuteriomethyl)-2-pyridinyl] N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]carbamate

[5-chloro-4,6-dideuterio-3-(trideuteriomethyl)-2-pyridinyl] N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]carbamate (PubChem CID 118936564) has the molecular formula C17H17ClFN5O3 and a molecular weight of 398.84 g/mol. Its IUPAC name is [5-chloro-4,6-dideuterio-3-(trideuteriomethyl)-2-pyridinyl] N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Name[5-chloro-4,6-dideuterio-3-(trideuteriomethyl)-2-pyridinyl] N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]carbamate
PubChem CID118936564
Molecular FormulaC17H17ClFN5O3
Molecular Weight398.84 g/mol
Exact Mass398.13
IUPAC Name[5-chloro-4,6-dideuterio-3-(trideuteriomethyl)-2-pyridinyl] N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]carbamate
SMILES[2H]c1nc(OC(=O)Nc2cc(C3(CF)COCC(N)=N3)ccn2)c(C([2H])([2H])[2H])c([2H])c1Cl
InChIInChI=1S/C17H17ClFN5O3/c1-10-4-12(18)6-22-15(10)27-16(25)23-14-5-11(2-3-21-14)17(8-19)9-26-7-13(20)24-17/h2-6H,7-9H2,1H3,(H2,20,24)(H,21,23,25)/i1D3,4D,6D
InChIKeySAIQTFPFMWFYBL-VXYOWKKLSA-N
XLogP2.60
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

methyl N-[4-[6-[(2S)-2-amino-2,4-dimethylpentoxy]-5-chloro-3-pyridinyl]-2-pyridinyl]carbamate
CID 118429671
methyl N-[4-[6-[(2S)-2-amino-2,4-dimethylpentoxy]-5-cyano-3-pyridinyl]-2-pyridinyl]carbamate
CID 118429757
methyl N-[4-[6-[(2S)-2-amino-2,4-dimethylpentoxy]-5-methyl-3-pyridinyl]-2-pyridinyl]carbamate
CID 118429886
methyl N-[4-[6-[(2S)-2-amino-2,4-dimethylpentoxy]-4-methyl-3-pyridinyl]-2-pyridinyl]carbamate
CID 118429834
US10155760, Example 220
CID 118429773
US10155760, Example 196
CID 118429804
methyl N-[4-[6-[(2S)-2-amino-2,4-dimethylpentoxy]-3-pyridinyl]-2-pyridinyl]carbamate
CID 168288151
3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]ethyl]amino]pyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one
CID 89489883
3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]ethyl]amino]pyrimidin-4-yl]-4,4,5-trimethyl-1,3-oxazolidin-2-one
CID 89489892
3-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 90347651
US10155760, Example 245
CID 129292479
US10544120, Example 304
CID 145743349

Frequently Asked Questions

What is the IUPAC name of [5-chloro-4,6-dideuterio-3-(trideuteriomethyl)-2-pyridinyl] N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]carbamate?
The IUPAC name of [5-chloro-4,6-dideuterio-3-(trideuteriomethyl)-2-pyridinyl] N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]carbamate (CID 118936564) is [5-chloro-4,6-dideuterio-3-(trideuteriomethyl)-2-pyridinyl] N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for [5-chloro-4,6-dideuterio-3-(trideuteriomethyl)-2-pyridinyl] N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]carbamate?
The canonical SMILES for [5-chloro-4,6-dideuterio-3-(trideuteriomethyl)-2-pyridinyl] N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]carbamate is [2H]c1nc(OC(=O)Nc2cc(C3(CF)COCC(N)=N3)ccn2)c(C([2H])([2H])[2H])c([2H])c1Cl.
What is the InChIKey of [5-chloro-4,6-dideuterio-3-(trideuteriomethyl)-2-pyridinyl] N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]carbamate?
The InChIKey is SAIQTFPFMWFYBL-VXYOWKKLSA-N. The full InChI is InChI=1S/C17H17ClFN5O3/c1-10-4-12(18)6-22-15(10)27-16(25)23-14-5-11(2-3-21-14)17(8-19)9-26-7-13(20)24-17/h2-6H,7-9H2,1H3,(H2,20,24)(H,21,23,25)/i1D3,4D,6D.
What are the key properties of [5-chloro-4,6-dideuterio-3-(trideuteriomethyl)-2-pyridinyl] N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]carbamate?
[5-chloro-4,6-dideuterio-3-(trideuteriomethyl)-2-pyridinyl] N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]carbamate has a molecular weight of 398.84 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4,6-dideuterio-3-(trideuteriomethyl)-2-pyridinyl] N-[4-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 118936564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).