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

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

N-[5-[2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3-chloro-5-methoxypyridine-2-carboxamide (PubChem CID 123936088) has the molecular formula C18H16ClF4N5O3 and a molecular weight of 461.80 g/mol. Its IUPAC name is N-[5-[2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3-chloro-5-methoxypyridine-2-carboxamide.

Molecular Properties

Compound Name	N-[5-[2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3-chloro-5-methoxypyridine-2-carboxamide
PubChem CID	123936088
Molecular Formula	C18H16ClF4N5O3
Molecular Weight	461.80 g/mol
Exact Mass	461.09
IUPAC Name	N-[5-[2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3-chloro-5-methoxypyridine-2-carboxamide
SMILES	COc1cnc(C(=O)Nc2cnc(F)c(C3(C)CC(C(F)(F)F)OC(N)=N3)c2)c(Cl)c1
InChI	InChI=1S/C18H16ClF4N5O3/c1-17(5-12(18(21,22)23)31-16(24)28-17)10-3-8(6-26-14(10)20)27-15(29)13-11(19)4-9(30-2)7-25-13/h3-4,6-7,12H,5H2,1-2H3,(H2,24,28)(H,27,29)
InChIKey	QDBLNVMBHVAXAF-UHFFFAOYSA-N
XLogP	3.41
TPSA	111.72 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.80
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3-chloro-5-methoxypyridine-2-carboxamide?

The IUPAC name of N-[5-[2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3-chloro-5-methoxypyridine-2-carboxamide (CID 123936088) is N-[5-[2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3-chloro-5-methoxypyridine-2-carboxamide.

What is the SMILES notation for N-[5-[2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3-chloro-5-methoxypyridine-2-carboxamide?

The canonical SMILES for N-[5-[2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3-chloro-5-methoxypyridine-2-carboxamide is COc1cnc(C(=O)Nc2cnc(F)c(C3(C)CC(C(F)(F)F)OC(N)=N3)c2)c(Cl)c1.

What is the InChIKey of N-[5-[2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3-chloro-5-methoxypyridine-2-carboxamide?

The InChIKey is QDBLNVMBHVAXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF4N5O3/c1-17(5-12(18(21,22)23)31-16(24)28-17)10-3-8(6-26-14(10)20)27-15(29)13-11(19)4-9(30-2)7-25-13/h3-4,6-7,12H,5H2,1-2H3,(H2,24,28)(H,27,29).

What are the key properties of N-[5-[2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3-chloro-5-methoxypyridine-2-carboxamide?

N-[5-[2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3-chloro-5-methoxypyridine-2-carboxamide has a molecular weight of 461.80 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3-chloro-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 123936088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).