N-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-hydroxyphenyl]-5-cyano-3-(difluoromethyl)pyridine-2-carboxamide

C20H16F3N5O3 — CID 162562678

IUPACN-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-hydroxyphenyl]-5-cyano-3-(difluoromethyl)pyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3C(F)F)ccc2O)C=C(CF)OC(N)=N1
InChIInChI=1S/C20H16F3N5O3/c1-20(6-12(7-21)31-19(25)28-20)14-5-11(2-3-15(14)29)27-18(30)16-13(17(22)23)4-10(8-24)9-26-16/h2-6,9,17,29H,7H2,1H3,(H2,25,28)(H,27,30)/t20-/m0/s1
InChIKeyBWTCUHURFHFKMS-FQEVSTJZSA-N
MW431.37 g/mol
LogP3.26
Rot. Bonds5

About N-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-hydroxyphenyl]-5-cyano-3-(difluoromethyl)pyridine-2-carboxamide

N-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-hydroxyphenyl]-5-cyano-3-(difluoromethyl)pyridine-2-carboxamide (PubChem CID 162562678) has the molecular formula C20H16F3N5O3 and a molecular weight of 431.37 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-hydroxyphenyl]-5-cyano-3-(difluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-hydroxyphenyl]-5-cyano-3-(difluoromethyl)pyridine-2-carboxamide
PubChem CID162562678
Molecular FormulaC20H16F3N5O3
Molecular Weight431.37 g/mol
Exact Mass431.12
IUPAC NameN-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-hydroxyphenyl]-5-cyano-3-(difluoromethyl)pyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3C(F)F)ccc2O)C=C(CF)OC(N)=N1
InChIInChI=1S/C20H16F3N5O3/c1-20(6-12(7-21)31-19(25)28-20)14-5-11(2-3-15(14)29)27-18(30)16-13(17(22)23)4-10(8-24)9-26-16/h2-6,9,17,29H,7H2,1H3,(H2,25,28)(H,27,30)/t20-/m0/s1
InChIKeyBWTCUHURFHFKMS-FQEVSTJZSA-N
XLogP3.26
TPSA133.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-(2,2-difluoroethyl)pyridine-3-carbonitrile
CID 147515009
N-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-cyano-3-(difluoromethyl)pyridine-2-carboxamide
CID 85471907
6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]phenyl]acetyl]-5-cyclopropylpyridine-3-carbonitrile
CID 159294961
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6-oxo-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 67235585
N-[3-[(1R,5S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 126755466
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 71667731
N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 123334123
N-[3-[(1R,6S,7S)-4-amino-6-(difluoromethyl)-3-oxa-2,5-diazabicyclo[5.1.0]oct-4-en-6-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 126755017
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-7-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 90401292
N-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-6-oxo-1H-pyrazine-3-carboxamide
CID 71502690
N-[3-[(4R,4aS,7aS)-2-amino-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 89451719
N-[(4aR,11bR)-2-amino-4a-fluoro-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide
CID 121266538

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-hydroxyphenyl]-5-cyano-3-(difluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-hydroxyphenyl]-5-cyano-3-(difluoromethyl)pyridine-2-carboxamide (CID 162562678) is N-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-hydroxyphenyl]-5-cyano-3-(difluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-hydroxyphenyl]-5-cyano-3-(difluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-hydroxyphenyl]-5-cyano-3-(difluoromethyl)pyridine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3C(F)F)ccc2O)C=C(CF)OC(N)=N1.
What is the InChIKey of N-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-hydroxyphenyl]-5-cyano-3-(difluoromethyl)pyridine-2-carboxamide?
The InChIKey is BWTCUHURFHFKMS-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H16F3N5O3/c1-20(6-12(7-21)31-19(25)28-20)14-5-11(2-3-15(14)29)27-18(30)16-13(17(22)23)4-10(8-24)9-26-16/h2-6,9,17,29H,7H2,1H3,(H2,25,28)(H,27,30)/t20-/m0/s1.
What are the key properties of N-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-hydroxyphenyl]-5-cyano-3-(difluoromethyl)pyridine-2-carboxamide?
N-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-hydroxyphenyl]-5-cyano-3-(difluoromethyl)pyridine-2-carboxamide has a molecular weight of 431.37 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-hydroxyphenyl]-5-cyano-3-(difluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 162562678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).