N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C28H21F4N5O2 — CID 118393366

IUPACN-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCC(=O)N1CCc2nc(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)cc2C1
InChIInChI=1S/C28H21F4N5O2/c1-16(38)37-11-8-23-18(15-37)12-24(25(35-23)17-6-3-2-4-7-17)36-27(39)20-13-19(26-33-9-5-10-34-26)21(14-22(20)29)28(30,31)32/h2-7,9-10,12-14H,8,11,15H2,1H3,(H,36,39)
InChIKeyGNBROKXSIMUYMP-UHFFFAOYSA-N
MW535.50 g/mol
LogP5.52
Rot. Bonds4

About N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118393366) has the molecular formula C28H21F4N5O2 and a molecular weight of 535.50 g/mol. Its IUPAC name is N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID118393366
Molecular FormulaC28H21F4N5O2
Molecular Weight535.50 g/mol
Exact Mass535.16
IUPAC NameN-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCC(=O)N1CCc2nc(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)cc2C1
InChIInChI=1S/C28H21F4N5O2/c1-16(38)37-11-8-23-18(15-37)12-24(25(35-23)17-6-3-2-4-7-17)36-27(39)20-13-19(26-33-9-5-10-34-26)21(14-22(20)29)28(30,31)32/h2-7,9-10,12-14H,8,11,15H2,1H3,(H,36,39)
InChIKeyGNBROKXSIMUYMP-UHFFFAOYSA-N
XLogP5.52
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.50
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118393366) is N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is CC(=O)N1CCc2nc(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)cc2C1.
What is the InChIKey of N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is GNBROKXSIMUYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N5O2/c1-16(38)37-11-8-23-18(15-37)12-24(25(35-23)17-6-3-2-4-7-17)36-27(39)20-13-19(26-33-9-5-10-34-26)21(14-22(20)29)28(30,31)32/h2-7,9-10,12-14H,8,11,15H2,1H3,(H,36,39).
What are the key properties of N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 535.50 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).