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

C19H16ClF5N4O3 — CID 90372990

IUPACN-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-chloro-3-methoxypyridine-2-carboxamide
SMILESCOc1cc(Cl)cnc1C(=O)Nc1cc(F)c(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)c1
InChIInChI=1S/C19H16ClF5N4O3/c1-18(6-13(19(23,24)25)32-17(26)29-18)10-4-9(5-11(21)14(10)22)28-16(30)15-12(31-2)3-8(20)7-27-15/h3-5,7,13H,6H2,1-2H3,(H2,26,29)(H,28,30)/t13-,18-/m0/s1
InChIKeyPSHOVOIOCRZCGO-UGSOOPFHSA-N
MW478.81 g/mol
LogP4.16
Rot. Bonds4

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

N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-chloro-3-methoxypyridine-2-carboxamide (PubChem CID 90372990) has the molecular formula C19H16ClF5N4O3 and a molecular weight of 478.81 g/mol. Its IUPAC name is N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-chloro-3-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-chloro-3-methoxypyridine-2-carboxamide
PubChem CID90372990
Molecular FormulaC19H16ClF5N4O3
Molecular Weight478.81 g/mol
Exact Mass478.08
IUPAC NameN-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-chloro-3-methoxypyridine-2-carboxamide
SMILESCOc1cc(Cl)cnc1C(=O)Nc1cc(F)c(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)c1
InChIInChI=1S/C19H16ClF5N4O3/c1-18(6-13(19(23,24)25)32-17(26)29-18)10-4-9(5-11(21)14(10)22)28-16(30)15-12(31-2)3-8(20)7-27-15/h3-5,7,13H,6H2,1-2H3,(H2,26,29)(H,28,30)/t13-,18-/m0/s1
InChIKeyPSHOVOIOCRZCGO-UGSOOPFHSA-N
XLogP4.16
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.81
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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]-4,5-difluorophenyl]-5-chloro-3-methoxypyridine-2-carboxamide?
The IUPAC name of N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-chloro-3-methoxypyridine-2-carboxamide (CID 90372990) is N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-chloro-3-methoxypyridine-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]-4,5-difluorophenyl]-5-chloro-3-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-chloro-3-methoxypyridine-2-carboxamide is COc1cc(Cl)cnc1C(=O)Nc1cc(F)c(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]-4,5-difluorophenyl]-5-chloro-3-methoxypyridine-2-carboxamide?
The InChIKey is PSHOVOIOCRZCGO-UGSOOPFHSA-N. The full InChI is InChI=1S/C19H16ClF5N4O3/c1-18(6-13(19(23,24)25)32-17(26)29-18)10-4-9(5-11(21)14(10)22)28-16(30)15-12(31-2)3-8(20)7-27-15/h3-5,7,13H,6H2,1-2H3,(H2,26,29)(H,28,30)/t13-,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]-4,5-difluorophenyl]-5-chloro-3-methoxypyridine-2-carboxamide?
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-chloro-3-methoxypyridine-2-carboxamide has a molecular weight of 478.81 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]-4,5-difluorophenyl]-5-chloro-3-methoxypyridine-2-carboxamide is sourced from PubChem (CID 90372990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).