N-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-2,2,3,3-tetradeuterio-[1,4]dioxino[2,3-c]pyridine-7-carboxamide

C22H24F2N4O5S — CID 162462193

IUPACN-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-2,2,3,3-tetradeuterio-[1,4]dioxino[2,3-c]pyridine-7-carboxamide
SMILES[2H]C1([2H])Oc2cnc(C(=O)Nc3ccc(F)c([C@]4(CF)CC[C@@](C)(S(C)(=O)=O)C(N)=N4)c3)cc2OC1([2H])[2H]
InChIInChI=1S/C22H24F2N4O5S/c1-21(34(2,30)31)5-6-22(12-23,28-20(21)25)14-9-13(3-4-15(14)24)27-19(29)16-10-17-18(11-26-16)33-8-7-32-17/h3-4,9-11H,5-8,12H2,1-2H3,(H2,25,28)(H,27,29)/t21-,22-/m1/s1/i7D2,8D2
InChIKeyMBCUELYFGMRTJD-KEHGVXACSA-N
MW498.54 g/mol
LogP2.36
Rot. Bonds5

About N-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-2,2,3,3-tetradeuterio-[1,4]dioxino[2,3-c]pyridine-7-carboxamide

N-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-2,2,3,3-tetradeuterio-[1,4]dioxino[2,3-c]pyridine-7-carboxamide (PubChem CID 162462193) has the molecular formula C22H24F2N4O5S and a molecular weight of 498.54 g/mol. Its IUPAC name is N-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-2,2,3,3-tetradeuterio-[1,4]dioxino[2,3-c]pyridine-7-carboxamide.

Molecular Properties

Compound NameN-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-2,2,3,3-tetradeuterio-[1,4]dioxino[2,3-c]pyridine-7-carboxamide
PubChem CID162462193
Molecular FormulaC22H24F2N4O5S
Molecular Weight498.54 g/mol
Exact Mass498.17
IUPAC NameN-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-2,2,3,3-tetradeuterio-[1,4]dioxino[2,3-c]pyridine-7-carboxamide
SMILES[2H]C1([2H])Oc2cnc(C(=O)Nc3ccc(F)c([C@]4(CF)CC[C@@](C)(S(C)(=O)=O)C(N)=N4)c3)cc2OC1([2H])[2H]
InChIInChI=1S/C22H24F2N4O5S/c1-21(34(2,30)31)5-6-22(12-23,28-20(21)25)14-9-13(3-4-15(14)24)27-19(29)16-10-17-18(11-26-16)33-8-7-32-17/h3-4,9-11H,5-8,12H2,1-2H3,(H2,25,28)(H,27,29)/t21-,22-/m1/s1/i7D2,8D2
InChIKeyMBCUELYFGMRTJD-KEHGVXACSA-N
XLogP2.36
TPSA132.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-2,2,3,3-tetradeuterio-[1,4]dioxino[2,3-c]pyridine-7-carboxamide with MolForge

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Related Compounds

N-{3-[(2S,5R)-6-amino-5-(ethanesulfonyl)-2-(fluoromethyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-2,2-difluoro-2H-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide
CID 156612914
N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide
CID 162366968
US9605007, Comparator 3
CID 118441559
N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyridine-2-carboxamide
CID 118885049
5-Ethoxy-Pyridine-2-Carboxylic Acid [3-((R)-2-Amino-5,5-Difluoro-4-Methyl-5,6-Dihydro-4h-[1,3]oxazin-4-Yl)-4-Fluoro-Phenyl]-Amide
CID 71305034
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide
CID 155517833
N-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide
CID 155537873
CID 53240812
CID 53240812
CID 53241933
CID 53241933
N-[(4R)-5'-amino-6',6'-dimethyl-1',1'-dioxospiro[2,3-dihydrochromene-4,3'-2H-1,4-thiazine]-6-yl]-5-cyanopyridine-2-carboxamide
CID 117960375
CID 118866737
CID 118866737
N-[3-[(3S,4aR,7aS)-2-amino-3,4a-difluoro-3-methyl-5,7-dihydro-4H-furo[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 126591378

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-2,2,3,3-tetradeuterio-[1,4]dioxino[2,3-c]pyridine-7-carboxamide?
The IUPAC name of N-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-2,2,3,3-tetradeuterio-[1,4]dioxino[2,3-c]pyridine-7-carboxamide (CID 162462193) is N-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-2,2,3,3-tetradeuterio-[1,4]dioxino[2,3-c]pyridine-7-carboxamide.
What is the SMILES notation for N-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-2,2,3,3-tetradeuterio-[1,4]dioxino[2,3-c]pyridine-7-carboxamide?
The canonical SMILES for N-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-2,2,3,3-tetradeuterio-[1,4]dioxino[2,3-c]pyridine-7-carboxamide is [2H]C1([2H])Oc2cnc(C(=O)Nc3ccc(F)c([C@]4(CF)CC[C@@](C)(S(C)(=O)=O)C(N)=N4)c3)cc2OC1([2H])[2H].
What is the InChIKey of N-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-2,2,3,3-tetradeuterio-[1,4]dioxino[2,3-c]pyridine-7-carboxamide?
The InChIKey is MBCUELYFGMRTJD-KEHGVXACSA-N. The full InChI is InChI=1S/C22H24F2N4O5S/c1-21(34(2,30)31)5-6-22(12-23,28-20(21)25)14-9-13(3-4-15(14)24)27-19(29)16-10-17-18(11-26-16)33-8-7-32-17/h3-4,9-11H,5-8,12H2,1-2H3,(H2,25,28)(H,27,29)/t21-,22-/m1/s1/i7D2,8D2.
What are the key properties of N-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-2,2,3,3-tetradeuterio-[1,4]dioxino[2,3-c]pyridine-7-carboxamide?
N-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-2,2,3,3-tetradeuterio-[1,4]dioxino[2,3-c]pyridine-7-carboxamide has a molecular weight of 498.54 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-2,2,3,3-tetradeuterio-[1,4]dioxino[2,3-c]pyridine-7-carboxamide is sourced from PubChem (CID 162462193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).