N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide

C19H17ClF4N4O2 — CID 78322073

IUPACN-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide
SMILESCc1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)c1
InChIInChI=1S/C19H17ClF4N4O2/c1-9-5-10(20)8-26-15(9)16(29)27-11-3-4-13(21)12(6-11)18(2)7-14(19(22,23)24)30-17(25)28-18/h3-6,8,14H,7H2,1-2H3,(H2,25,28)(H,27,29)/t14-,18-/m0/s1
InChIKeyFLOQLFHUIOTUTO-KSSFIOAISA-N
MW444.82 g/mol
LogP4.32
Rot. Bonds3

About N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide

N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide (PubChem CID 78322073) has the molecular formula C19H17ClF4N4O2 and a molecular weight of 444.82 g/mol. Its IUPAC name is N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide
PubChem CID78322073
Molecular FormulaC19H17ClF4N4O2
Molecular Weight444.82 g/mol
Exact Mass444.10
IUPAC NameN-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide
SMILESCc1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)c1
InChIInChI=1S/C19H17ClF4N4O2/c1-9-5-10(20)8-26-15(9)16(29)27-11-3-4-13(21)12(6-11)18(2)7-14(19(22,23)24)30-17(25)28-18/h3-6,8,14H,7H2,1-2H3,(H2,25,28)(H,27,29)/t14-,18-/m0/s1
InChIKeyFLOQLFHUIOTUTO-KSSFIOAISA-N
XLogP4.32
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.82
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(4r)-2-Azanylidene-5,5-Bis(Fluoranyl)-4-Methyl-1,3-Oxazinan-4-Yl]-4-Fluoranyl-Phenyl]-5-Cyano-Pyridine-2-Carboxamide
CID 53241828
N-{3-[(4r,5r)-2-Amino-5-Fluoro-4-Methyl-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 66558601
Oxazine 89
CID 71305058
Example 1 (WO2011029803)
CID 50938551
N-{3-[(4s,5r)-2-Amino-5-Fluoro-4-(Fluoromethyl)-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 66559017
N-{3-[(4s)-2-Amino-4-(Difluoromethyl)-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 71112763
example 92 (WO2012095521)
CID 50913216
N-{3-[(3r)-5-Amino-3-Methyl-3,6-Dihydro-2h-1,4-Oxazin-3-Yl]phenyl}-5-Chloropyridine-2-Carboxamide
CID 50991585
N-{3-[(4s)-2-Amino-4-Methyl-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 53241445
N-{3-[(2r)-6-Amino-2,4-Dimethyl-3-Oxo-2,3,4,5-Tetrahydropyrazin-2-Yl]phenyl}-5-Chloropyridine-2-Carboxamide
CID 53481984
N-{3-[(4r,5s)-2-Amino-5-Fluoro-4-Methyl-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 66558858
N-{3-[(4s)-2-Amino-5,5-Difluoro-4-(Fluoromethyl)-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 71112644

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide (CID 78322073) is N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide is Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)c1.
What is the InChIKey of N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide?
The InChIKey is FLOQLFHUIOTUTO-KSSFIOAISA-N. The full InChI is InChI=1S/C19H17ClF4N4O2/c1-9-5-10(20)8-26-15(9)16(29)27-11-3-4-13(21)12(6-11)18(2)7-14(19(22,23)24)30-17(25)28-18/h3-6,8,14H,7H2,1-2H3,(H2,25,28)(H,27,29)/t14-,18-/m0/s1.
What are the key properties of N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide?
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide has a molecular weight of 444.82 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 78322073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).