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

C19H15ClF7N5O3 — CID 90372970

IUPACN-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)cc(Cl)c2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C19H15ClF7N5O3/c1-17(4-12(19(25,26)27)35-16(28)32-17)9-2-8(3-10(20)14(9)21)31-15(33)11-5-30-13(6-29-11)34-7-18(22,23)24/h2-3,5-6,12H,4,7H2,1H3,(H2,28,32)(H,31,33)/t12-,17-/m0/s1
InChIKeySWFQZHRMBVAQEJ-SJCJKPOMSA-N
MW529.80 g/mol
LogP4.34
Rot. Bonds5

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

N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (PubChem CID 90372970) has the molecular formula C19H15ClF7N5O3 and a molecular weight of 529.80 g/mol. Its IUPAC name is N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
PubChem CID90372970
Molecular FormulaC19H15ClF7N5O3
Molecular Weight529.80 g/mol
Exact Mass529.08
IUPAC NameN-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)cc(Cl)c2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C19H15ClF7N5O3/c1-17(4-12(19(25,26)27)35-16(28)32-17)9-2-8(3-10(20)14(9)21)31-15(33)11-5-30-13(6-29-11)34-7-18(22,23)24/h2-3,5-6,12H,4,7H2,1H3,(H2,28,32)(H,31,33)/t12-,17-/m0/s1
InChIKeySWFQZHRMBVAQEJ-SJCJKPOMSA-N
XLogP4.34
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.80
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
The IUPAC name of N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (CID 90372970) is N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-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]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)cc(Cl)c2F)C[C@@H](C(F)(F)F)OC(N)=N1.
What is the InChIKey of N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
The InChIKey is SWFQZHRMBVAQEJ-SJCJKPOMSA-N. The full InChI is InChI=1S/C19H15ClF7N5O3/c1-17(4-12(19(25,26)27)35-16(28)32-17)9-2-8(3-10(20)14(9)21)31-15(33)11-5-30-13(6-29-11)34-7-18(22,23)24/h2-3,5-6,12H,4,7H2,1H3,(H2,28,32)(H,31,33)/t12-,17-/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]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide has a molecular weight of 529.80 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 90372970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).