N-[3-[(2S,5R)-6-amino-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

C20H21F3N4O3S — CID 126733763

IUPACN-[3-[(2S,5R)-6-amino-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CC[C@@](CF)(S(C)(=O)=O)C(N)=N1
InChIInChI=1S/C20H21F3N4O3S/c1-19(7-8-20(11-21,18(24)27-19)31(2,29)30)14-9-13(4-5-15(14)23)26-17(28)16-6-3-12(22)10-25-16/h3-6,9-10H,7-8,11H2,1-2H3,(H2,24,27)(H,26,28)/t19-,20-/m0/s1
InChIKeyWHKSXKNZPILRPT-PMACEKPBSA-N
MW454.47 g/mol
LogP2.73
Rot. Bonds5

About N-[3-[(2S,5R)-6-amino-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

N-[3-[(2S,5R)-6-amino-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 126733763) has the molecular formula C20H21F3N4O3S and a molecular weight of 454.47 g/mol. Its IUPAC name is N-[3-[(2S,5R)-6-amino-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(2S,5R)-6-amino-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
PubChem CID126733763
Molecular FormulaC20H21F3N4O3S
Molecular Weight454.47 g/mol
Exact Mass454.13
IUPAC NameN-[3-[(2S,5R)-6-amino-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CC[C@@](CF)(S(C)(=O)=O)C(N)=N1
InChIInChI=1S/C20H21F3N4O3S/c1-19(7-8-20(11-21,18(24)27-19)31(2,29)30)14-9-13(4-5-15(14)23)26-17(28)16-6-3-12(22)10-25-16/h3-6,9-10H,7-8,11H2,1-2H3,(H2,24,27)(H,26,28)/t19-,20-/m0/s1
InChIKeyWHKSXKNZPILRPT-PMACEKPBSA-N
XLogP2.73
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Verubecestat
CID 51352361
Atabecestat
CID 68254185
Example 1 (WO2011029803)
CID 50938551
example 2 [WO2013004676]
CID 71202307
(S)-N-(3-(2-amino-6-(fluoromethyl)-4-methyl-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide
CID 71466345
N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
CID 90656190
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 25115954
N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 51039270
N-[3-(1-amino-5-fluoro-3-methyl-4H-2,7-naphthyridin-3-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 56968932
5-Chloro-pyridine-2-carboxylic acid [3-((R)-5-amino-3,6,6-trimethyl-1,1-dioxo-1,2,3,6-tetrahydro-1lambda6-[1,4]thiazin-3-yl)-4-fluoro-phenyl]-amide
CID 66562362
N-[3-[(1S,7S)-3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl]phenyl]-5-cyanopyridine-2-carboxamide
CID 71183876
N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 75593331

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,5R)-6-amino-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[3-[(2S,5R)-6-amino-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide (CID 126733763) is N-[3-[(2S,5R)-6-amino-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(2S,5R)-6-amino-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(2S,5R)-6-amino-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CC[C@@](CF)(S(C)(=O)=O)C(N)=N1.
What is the InChIKey of N-[3-[(2S,5R)-6-amino-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is WHKSXKNZPILRPT-PMACEKPBSA-N. The full InChI is InChI=1S/C20H21F3N4O3S/c1-19(7-8-20(11-21,18(24)27-19)31(2,29)30)14-9-13(4-5-15(14)23)26-17(28)16-6-3-12(22)10-25-16/h3-6,9-10H,7-8,11H2,1-2H3,(H2,24,27)(H,26,28)/t19-,20-/m0/s1.
What are the key properties of N-[3-[(2S,5R)-6-amino-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
N-[3-[(2S,5R)-6-amino-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 454.47 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,5R)-6-amino-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 126733763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).