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

C21H20F4N4O5S — CID 162462198

IUPACN-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-2,2-difluoro-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide
SMILESC[C@@]1(S(C)(=O)=O)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OC(F)(F)O4)ccc2F)N=C1N
InChIInChI=1S/C21H20F4N4O5S/c1-19(35(2,31)32)5-6-20(10-22,29-18(19)26)12-7-11(3-4-13(12)23)28-17(30)14-8-15-16(9-27-14)34-21(24,25)33-15/h3-4,7-9H,5-6,10H2,1-2H3,(H2,26,29)(H,28,30)/t19-,20-/m1/s1
InChIKeyRZMDAEJUPWNGRM-WOJBJXKFSA-N
MW516.47 g/mol
LogP2.91
Rot. Bonds5

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

N-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-2,2-difluoro-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide (PubChem CID 162462198) has the molecular formula C21H20F4N4O5S and a molecular weight of 516.47 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-difluoro-[1,3]dioxolo[4,5-c]pyridine-6-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-difluoro-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide
PubChem CID162462198
Molecular FormulaC21H20F4N4O5S
Molecular Weight516.47 g/mol
Exact Mass516.11
IUPAC NameN-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-2,2-difluoro-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide
SMILESC[C@@]1(S(C)(=O)=O)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OC(F)(F)O4)ccc2F)N=C1N
InChIInChI=1S/C21H20F4N4O5S/c1-19(35(2,31)32)5-6-20(10-22,29-18(19)26)12-7-11(3-4-13(12)23)28-17(30)14-8-15-16(9-27-14)34-21(24,25)33-15/h3-4,7-9H,5-6,10H2,1-2H3,(H2,26,29)(H,28,30)/t19-,20-/m1/s1
InChIKeyRZMDAEJUPWNGRM-WOJBJXKFSA-N
XLogP2.91
TPSA132.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 52.91
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-difluoro-[1,3]dioxolo[4,5-c]pyridine-6-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
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
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
CID 129202050
CID 129202050
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
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
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 66562363
5-Difluoromethoxy-pyridine-2-carboxylic acid [3-((R)-5-amino-3-methyl-1,1-dioxo-1,2,3,6-tetrahydro-1lambda6-[1,4]thiazin-3-yl)-4-fluoro-phenyl]-amide
CID 72547962
N-[3-[(5R,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(3,3,3-trifluoropropyl)-6lambda6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 75203540
N-[3-[(5R,10R)-8-amino-2-ethylsulfonyl-7,10-dimethyl-6,6-dioxo-6lambda6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 76286764

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-difluoro-[1,3]dioxolo[4,5-c]pyridine-6-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-difluoro-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide (CID 162462198) is N-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-2,2-difluoro-[1,3]dioxolo[4,5-c]pyridine-6-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-difluoro-[1,3]dioxolo[4,5-c]pyridine-6-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-difluoro-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide is C[C@@]1(S(C)(=O)=O)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OC(F)(F)O4)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]-2,2-difluoro-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide?
The InChIKey is RZMDAEJUPWNGRM-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H20F4N4O5S/c1-19(35(2,31)32)5-6-20(10-22,29-18(19)26)12-7-11(3-4-13(12)23)28-17(30)14-8-15-16(9-27-14)34-21(24,25)33-15/h3-4,7-9H,5-6,10H2,1-2H3,(H2,26,29)(H,28,30)/t19-,20-/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]-2,2-difluoro-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide?
N-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-2,2-difluoro-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide has a molecular weight of 516.47 g/mol, XLogP of 2.91, 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-difluoro-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide is sourced from PubChem (CID 162462198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).