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

C22H22F4N4O5S — CID 162462187

IUPACN-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-3,3-difluoro-2H-[1,4]dioxino[2,3-c]pyridine-7-carboxamide
SMILESC[C@@]1(S(C)(=O)=O)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OC(F)(F)CO4)ccc2F)N=C1N
InChIInChI=1S/C22H22F4N4O5S/c1-20(36(2,32)33)5-6-21(10-23,30-19(20)27)13-7-12(3-4-14(13)24)29-18(31)15-8-16-17(9-28-15)35-22(25,26)11-34-16/h3-4,7-9H,5-6,10-11H2,1-2H3,(H2,27,30)(H,29,31)/t20-,21-/m1/s1
InChIKeyVDFJROHWAHSCGE-NHCUHLMSSA-N
MW530.50 g/mol
LogP2.96
Rot. Bonds5

About N-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-3,3-difluoro-2H-[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]-3,3-difluoro-2H-[1,4]dioxino[2,3-c]pyridine-7-carboxamide (PubChem CID 162462187) has the molecular formula C22H22F4N4O5S and a molecular weight of 530.50 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]-3,3-difluoro-2H-[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]-3,3-difluoro-2H-[1,4]dioxino[2,3-c]pyridine-7-carboxamide
PubChem CID162462187
Molecular FormulaC22H22F4N4O5S
Molecular Weight530.50 g/mol
Exact Mass530.12
IUPAC NameN-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-3,3-difluoro-2H-[1,4]dioxino[2,3-c]pyridine-7-carboxamide
SMILESC[C@@]1(S(C)(=O)=O)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OC(F)(F)CO4)ccc2F)N=C1N
InChIInChI=1S/C22H22F4N4O5S/c1-20(36(2,32)33)5-6-21(10-23,30-19(20)27)13-7-12(3-4-14(13)24)29-18(31)15-8-16-17(9-28-15)35-22(25,26)11-34-16/h3-4,7-9H,5-6,10-11H2,1-2H3,(H2,27,30)(H,29,31)/t20-,21-/m1/s1
InChIKeyVDFJROHWAHSCGE-NHCUHLMSSA-N
XLogP2.96
TPSA132.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 52.96
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]-3,3-difluoro-2H-[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-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 89870630
CID 118866737
CID 118866737
N-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide
CID 126693334

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]-3,3-difluoro-2H-[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]-3,3-difluoro-2H-[1,4]dioxino[2,3-c]pyridine-7-carboxamide (CID 162462187) is N-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-3,3-difluoro-2H-[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]-3,3-difluoro-2H-[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]-3,3-difluoro-2H-[1,4]dioxino[2,3-c]pyridine-7-carboxamide is C[C@@]1(S(C)(=O)=O)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OC(F)(F)CO4)ccc2F)N=C1N.
What is the InChIKey of N-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-3,3-difluoro-2H-[1,4]dioxino[2,3-c]pyridine-7-carboxamide?
The InChIKey is VDFJROHWAHSCGE-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H22F4N4O5S/c1-20(36(2,32)33)5-6-21(10-23,30-19(20)27)13-7-12(3-4-14(13)24)29-18(31)15-8-16-17(9-28-15)35-22(25,26)11-34-16/h3-4,7-9H,5-6,10-11H2,1-2H3,(H2,27,30)(H,29,31)/t20-,21-/m1/s1.
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]-3,3-difluoro-2H-[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]-3,3-difluoro-2H-[1,4]dioxino[2,3-c]pyridine-7-carboxamide has a molecular weight of 530.50 g/mol, XLogP of 2.96, 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]-3,3-difluoro-2H-[1,4]dioxino[2,3-c]pyridine-7-carboxamide is sourced from PubChem (CID 162462187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).