N-[3-[(3R)-5-amino-6,6-bis(fluoromethyl)-3-methyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide

C21H20F3N5O2 — CID 70374972

IUPACN-[3-[(3R)-5-amino-6,6-bis(fluoromethyl)-3-methyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
SMILESCc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)COC(CF)(CF)C(N)=N2)c1
InChIInChI=1S/C21H20F3N5O2/c1-12-5-13(7-25)8-27-17(12)18(30)28-14-3-4-16(24)15(6-14)20(2)11-31-21(9-22,10-23)19(26)29-20/h3-6,8H,9-11H2,1-2H3,(H2,26,29)(H,28,30)/t20-/m0/s1
InChIKeyNAKZTXHQHCNVHW-FQEVSTJZSA-N
MW431.42 g/mol
LogP2.93
Rot. Bonds5

About N-[3-[(3R)-5-amino-6,6-bis(fluoromethyl)-3-methyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide

N-[3-[(3R)-5-amino-6,6-bis(fluoromethyl)-3-methyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide (PubChem CID 70374972) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-6,6-bis(fluoromethyl)-3-methyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-6,6-bis(fluoromethyl)-3-methyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
PubChem CID70374972
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC NameN-[3-[(3R)-5-amino-6,6-bis(fluoromethyl)-3-methyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
SMILESCc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)COC(CF)(CF)C(N)=N2)c1
InChIInChI=1S/C21H20F3N5O2/c1-12-5-13(7-25)8-27-17(12)18(30)28-14-3-4-16(24)15(6-14)20(2)11-31-21(9-22,10-23)19(26)29-20/h3-6,8H,9-11H2,1-2H3,(H2,26,29)(H,28,30)/t20-/m0/s1
InChIKeyNAKZTXHQHCNVHW-FQEVSTJZSA-N
XLogP2.93
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-5-amino-6,6-bis(fluoromethyl)-3-methyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[3-[(3R)-5-amino-6,6-bis(fluoromethyl)-3-methyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide (CID 70374972) is N-[3-[(3R)-5-amino-6,6-bis(fluoromethyl)-3-methyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(3R)-5-amino-6,6-bis(fluoromethyl)-3-methyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[3-[(3R)-5-amino-6,6-bis(fluoromethyl)-3-methyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide is Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)COC(CF)(CF)C(N)=N2)c1.
What is the InChIKey of N-[3-[(3R)-5-amino-6,6-bis(fluoromethyl)-3-methyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide?
The InChIKey is NAKZTXHQHCNVHW-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-12-5-13(7-25)8-27-17(12)18(30)28-14-3-4-16(24)15(6-14)20(2)11-31-21(9-22,10-23)19(26)29-20/h3-6,8H,9-11H2,1-2H3,(H2,26,29)(H,28,30)/t20-/m0/s1.
What are the key properties of N-[3-[(3R)-5-amino-6,6-bis(fluoromethyl)-3-methyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide?
N-[3-[(3R)-5-amino-6,6-bis(fluoromethyl)-3-methyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide has a molecular weight of 431.42 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-5-amino-6,6-bis(fluoromethyl)-3-methyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 70374972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).