N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide

C18H14F6N4O3 — CID 71663694

IUPACN-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide
SMILESC[C@]1(c2cc(NC(=O)c3ccc(OC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F
InChIInChI=1S/C18H14F6N4O3/c1-16(17(20,21)8-30-15(25)28-16)11-6-9(2-4-12(11)19)27-14(29)13-5-3-10(7-26-13)31-18(22,23)24/h2-7H,8H2,1H3,(H2,25,28)(H,27,29)/t16-/m1/s1
InChIKeyMQEXMAQRIOGEIK-MRXNPFEDSA-N
MW448.32 g/mol
LogP3.57
Rot. Bonds4

About N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide

N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide (PubChem CID 71663694) has the molecular formula C18H14F6N4O3 and a molecular weight of 448.32 g/mol. Its IUPAC name is N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide
PubChem CID71663694
Molecular FormulaC18H14F6N4O3
Molecular Weight448.32 g/mol
Exact Mass448.10
IUPAC NameN-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide
SMILESC[C@]1(c2cc(NC(=O)c3ccc(OC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F
InChIInChI=1S/C18H14F6N4O3/c1-16(17(20,21)8-30-15(25)28-16)11-6-9(2-4-12(11)19)27-14(29)13-5-3-10(7-26-13)31-18(22,23)24/h2-7H,8H2,1H3,(H2,25,28)(H,27,29)/t16-/m1/s1
InChIKeyMQEXMAQRIOGEIK-MRXNPFEDSA-N
XLogP3.57
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide?
The IUPAC name of N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide (CID 71663694) is N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide is C[C@]1(c2cc(NC(=O)c3ccc(OC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F.
What is the InChIKey of N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide?
The InChIKey is MQEXMAQRIOGEIK-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H14F6N4O3/c1-16(17(20,21)8-30-15(25)28-16)11-6-9(2-4-12(11)19)27-14(29)13-5-3-10(7-26-13)31-18(22,23)24/h2-7H,8H2,1H3,(H2,25,28)(H,27,29)/t16-/m1/s1.
What are the key properties of N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide?
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide has a molecular weight of 448.32 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 71663694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).