N-[4-methyl-3-[6-(propanoylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C28H28F3N5O3 — CID 129271642

IUPACN-[4-methyl-3-[6-(propanoylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCCC(=O)NC1CC2COCCN2c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cnc21
InChIInChI=1S/C28H28F3N5O3/c1-3-25(37)35-22-13-20-15-39-9-8-36(20)23-10-18(14-33-26(22)23)21-12-19(5-4-16(21)2)34-27(38)17-6-7-32-24(11-17)28(29,30)31/h4-7,10-12,14,20,22H,3,8-9,13,15H2,1-2H3,(H,34,38)(H,35,37)
InChIKeyINMHITYKJSAHMQ-UHFFFAOYSA-N
MW539.56 g/mol
LogP4.90
Rot. Bonds5

About N-[4-methyl-3-[6-(propanoylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[4-methyl-3-[6-(propanoylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 129271642) has the molecular formula C28H28F3N5O3 and a molecular weight of 539.56 g/mol. Its IUPAC name is N-[4-methyl-3-[6-(propanoylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[6-(propanoylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID129271642
Molecular FormulaC28H28F3N5O3
Molecular Weight539.56 g/mol
Exact Mass539.21
IUPAC NameN-[4-methyl-3-[6-(propanoylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCCC(=O)NC1CC2COCCN2c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cnc21
InChIInChI=1S/C28H28F3N5O3/c1-3-25(37)35-22-13-20-15-39-9-8-36(20)23-10-18(14-33-26(22)23)21-12-19(5-4-16(21)2)34-27(38)17-6-7-32-24(11-17)28(29,30)31/h4-7,10-12,14,20,22H,3,8-9,13,15H2,1-2H3,(H,34,38)(H,35,37)
InChIKeyINMHITYKJSAHMQ-UHFFFAOYSA-N
XLogP4.90
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[6-(propanoylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-[6-(propanoylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 129271642) is N-[4-methyl-3-[6-(propanoylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[6-(propanoylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-[6-(propanoylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is CCC(=O)NC1CC2COCCN2c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cnc21.
What is the InChIKey of N-[4-methyl-3-[6-(propanoylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is INMHITYKJSAHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O3/c1-3-25(37)35-22-13-20-15-39-9-8-36(20)23-10-18(14-33-26(22)23)21-12-19(5-4-16(21)2)34-27(38)17-6-7-32-24(11-17)28(29,30)31/h4-7,10-12,14,20,22H,3,8-9,13,15H2,1-2H3,(H,34,38)(H,35,37).
What are the key properties of N-[4-methyl-3-[6-(propanoylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-methyl-3-[6-(propanoylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 539.56 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[6-(propanoylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129271642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).