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

C20H20F2N6O2 — CID 126733871

IUPACN-[3-[(2S,5R)-6-amino-5-cyano-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(CF)CC[C@](C)(C#N)C(N)=N3)c2)cn1
InChIInChI=1S/C20H20F2N6O2/c1-19(11-23)5-6-20(10-21,28-18(19)24)13-7-12(3-4-14(13)22)27-17(29)15-8-26-16(30-2)9-25-15/h3-4,7-9H,5-6,10H2,1-2H3,(H2,24,28)(H,27,29)/t19-,20-/m1/s1
InChIKeySUIVGUHRTGKGPY-WOJBJXKFSA-N
MW414.42 g/mol
LogP2.72
Rot. Bonds5

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

N-[3-[(2S,5R)-6-amino-5-cyano-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide (PubChem CID 126733871) has the molecular formula C20H20F2N6O2 and a molecular weight of 414.42 g/mol. Its IUPAC name is N-[3-[(2S,5R)-6-amino-5-cyano-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(2S,5R)-6-amino-5-cyano-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
PubChem CID126733871
Molecular FormulaC20H20F2N6O2
Molecular Weight414.42 g/mol
Exact Mass414.16
IUPAC NameN-[3-[(2S,5R)-6-amino-5-cyano-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(CF)CC[C@](C)(C#N)C(N)=N3)c2)cn1
InChIInChI=1S/C20H20F2N6O2/c1-19(11-23)5-6-20(10-21,28-18(19)24)13-7-12(3-4-14(13)22)27-17(29)15-8-26-16(30-2)9-25-15/h3-4,7-9H,5-6,10H2,1-2H3,(H2,24,28)(H,27,29)/t19-,20-/m1/s1
InChIKeySUIVGUHRTGKGPY-WOJBJXKFSA-N
XLogP2.72
TPSA126.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[(2S,5S)-6-amino-5-cyano-2-(difluoromethyl)-5-methyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 126733924
N-[3-[(2S)-6-amino-2,5,5-trimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 140946078
N-[3-[(5S)-6-amino-5-cyano-3,5-dimethyl-3,4-dihydro-2H-pyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 145279664
N-[3-[(3R,6S)-5-amino-6-(4-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 66562467
N-[3-[(3R)-5-amino-1,1-dihydroxy-3,9-dimethyl-1λ4-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 118661953
N-[3-[(3R,6S)-5-amino-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 89095060
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 122195837
N-[3-[(1S,3R)-5-amino-3,6,6-trimethyl-1-methylimino-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 135189905
N-[3-[(3R)-5-amino-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 66563272
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 66666032
N-[3-[(8S)-6-amino-8-(fluoromethyl)-2,5-dioxa-7-azaspiro[3.5]non-6-en-8-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 118399674
N-[3-(2-amino-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-4-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 78166631

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,5R)-6-amino-5-cyano-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
The IUPAC name of N-[3-[(2S,5R)-6-amino-5-cyano-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide (CID 126733871) is N-[3-[(2S,5R)-6-amino-5-cyano-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(2S,5R)-6-amino-5-cyano-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(2S,5R)-6-amino-5-cyano-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide is COc1cnc(C(=O)Nc2ccc(F)c([C@]3(CF)CC[C@](C)(C#N)C(N)=N3)c2)cn1.
What is the InChIKey of N-[3-[(2S,5R)-6-amino-5-cyano-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
The InChIKey is SUIVGUHRTGKGPY-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H20F2N6O2/c1-19(11-23)5-6-20(10-21,28-18(19)24)13-7-12(3-4-14(13)22)27-17(29)15-8-26-16(30-2)9-25-15/h3-4,7-9H,5-6,10H2,1-2H3,(H2,24,28)(H,27,29)/t19-,20-/m1/s1.
What are the key properties of N-[3-[(2S,5R)-6-amino-5-cyano-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
N-[3-[(2S,5R)-6-amino-5-cyano-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide has a molecular weight of 414.42 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,5R)-6-amino-5-cyano-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide is sourced from PubChem (CID 126733871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).