N-[3-(6,6-difluoro-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C25H21F5N4O2 — CID 129272060

IUPACN-[3-(6,6-difluoro-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1CC2(F)F
InChIInChI=1S/C25H21F5N4O2/c1-14-2-3-17(33-23(35)15-4-5-31-21(9-15)25(28,29)30)10-19(14)16-8-20-22(32-12-16)24(26,27)11-18-13-36-7-6-34(18)20/h2-5,8-10,12,18H,6-7,11,13H2,1H3,(H,33,35)
InChIKeyZCDDHZIEGHGVBJ-UHFFFAOYSA-N
MW504.46 g/mol
LogP5.42
Rot. Bonds3

About N-[3-(6,6-difluoro-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-(6,6-difluoro-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 129272060) has the molecular formula C25H21F5N4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is N-[3-(6,6-difluoro-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(6,6-difluoro-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID129272060
Molecular FormulaC25H21F5N4O2
Molecular Weight504.46 g/mol
Exact Mass504.16
IUPAC NameN-[3-(6,6-difluoro-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1CC2(F)F
InChIInChI=1S/C25H21F5N4O2/c1-14-2-3-17(33-23(35)15-4-5-31-21(9-15)25(28,29)30)10-19(14)16-8-20-22(32-12-16)24(26,27)11-18-13-36-7-6-34(18)20/h2-5,8-10,12,18H,6-7,11,13H2,1H3,(H,33,35)
InChIKeyZCDDHZIEGHGVBJ-UHFFFAOYSA-N
XLogP5.42
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.46
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-(6,6-difluoro-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6,6-difluoro-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-(6,6-difluoro-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 129272060) is N-[3-(6,6-difluoro-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-(6,6-difluoro-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-(6,6-difluoro-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1CC2(F)F.
What is the InChIKey of N-[3-(6,6-difluoro-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is ZCDDHZIEGHGVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N4O2/c1-14-2-3-17(33-23(35)15-4-5-31-21(9-15)25(28,29)30)10-19(14)16-8-20-22(32-12-16)24(26,27)11-18-13-36-7-6-34(18)20/h2-5,8-10,12,18H,6-7,11,13H2,1H3,(H,33,35).
What are the key properties of N-[3-(6,6-difluoro-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-(6,6-difluoro-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 504.46 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,6-difluoro-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129272060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).