N-[3-[(4R,5S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-chlorophenyl]-5-chloropyridine-2-carboxamide

C19H19Cl2FN4O2 — CID 118242033

IUPACN-[3-[(4R,5S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-chlorophenyl]-5-chloropyridine-2-carboxamide
SMILESCC1OC(N)=N[C@@](CF)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2Cl)[C@@H]1C
InChIInChI=1S/C19H19Cl2FN4O2/c1-10-11(2)28-18(23)26-19(10,9-22)14-7-13(4-5-15(14)21)25-17(27)16-6-3-12(20)8-24-16/h3-8,10-11H,9H2,1-2H3,(H2,23,26)(H,25,27)/t10-,11?,19-/m1/s1
InChIKeyBYUUSQAYPUXXBB-BPMVOMHRSA-N
MW425.29 g/mol
LogP4.18
Rot. Bonds4

About N-[3-[(4R,5S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-chlorophenyl]-5-chloropyridine-2-carboxamide

N-[3-[(4R,5S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-chlorophenyl]-5-chloropyridine-2-carboxamide (PubChem CID 118242033) has the molecular formula C19H19Cl2FN4O2 and a molecular weight of 425.29 g/mol. Its IUPAC name is N-[3-[(4R,5S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-chlorophenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4R,5S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-chlorophenyl]-5-chloropyridine-2-carboxamide
PubChem CID118242033
Molecular FormulaC19H19Cl2FN4O2
Molecular Weight425.29 g/mol
Exact Mass424.09
IUPAC NameN-[3-[(4R,5S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-chlorophenyl]-5-chloropyridine-2-carboxamide
SMILESCC1OC(N)=N[C@@](CF)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2Cl)[C@@H]1C
InChIInChI=1S/C19H19Cl2FN4O2/c1-10-11(2)28-18(23)26-19(10,9-22)14-7-13(4-5-15(14)21)25-17(27)16-6-3-12(20)8-24-16/h3-8,10-11H,9H2,1-2H3,(H2,23,26)(H,25,27)/t10-,11?,19-/m1/s1
InChIKeyBYUUSQAYPUXXBB-BPMVOMHRSA-N
XLogP4.18
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-7-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 90401172
N-[3-[(4S,4aR,7aR)-2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 71516862
N-[3-[(5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 138106827
N-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-chlorophenyl]-5-methoxypyrazine-2-carboxamide
CID 166685708
N-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-2-carboxamide
CID 90414897
N-[3-[(1S,5S,6S,7S)-3-amino-1-[(E)-3-amino-3-oxoprop-1-enyl]-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 130435138
N-[3-[(1S,5R,6S,7S)-3-amino-7-methyl-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 126755089
N-[3-[(4R,5S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 118242049
N-[3-[(1S,5S,6S,7S)-3-amino-5-(fluoromethyl)-7-methyl-1-(2H-triazol-4-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 130435014
N-[3-[2-amino-4,6-bis(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 169493682
N-[3-[(4R,5S)-2-amino-4-(difluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-6-chloro-3-methylpyrazine-2-carboxamide
CID 118242055
N-[3-[(4aS,7S,7aR)-3-amino-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 71468249

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R,5S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-chlorophenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(4R,5S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-chlorophenyl]-5-chloropyridine-2-carboxamide (CID 118242033) is N-[3-[(4R,5S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-chlorophenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4R,5S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-chlorophenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4R,5S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-chlorophenyl]-5-chloropyridine-2-carboxamide is CC1OC(N)=N[C@@](CF)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2Cl)[C@@H]1C.
What is the InChIKey of N-[3-[(4R,5S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-chlorophenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is BYUUSQAYPUXXBB-BPMVOMHRSA-N. The full InChI is InChI=1S/C19H19Cl2FN4O2/c1-10-11(2)28-18(23)26-19(10,9-22)14-7-13(4-5-15(14)21)25-17(27)16-6-3-12(20)8-24-16/h3-8,10-11H,9H2,1-2H3,(H2,23,26)(H,25,27)/t10-,11?,19-/m1/s1.
What are the key properties of N-[3-[(4R,5S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-chlorophenyl]-5-chloropyridine-2-carboxamide?
N-[3-[(4R,5S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-chlorophenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 425.29 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4R,5S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-chlorophenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 118242033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).