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

C27H21F4N5O3S — CID 118393356

IUPAC2-fluoro-N-(6-methylsulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)N1CCc2nc(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)cc2C1
InChIInChI=1S/C27H21F4N5O3S/c1-40(38,39)36-11-8-22-17(15-36)12-23(24(34-22)16-6-3-2-4-7-16)35-26(37)19-13-18(25-32-9-5-10-33-25)20(14-21(19)28)27(29,30)31/h2-7,9-10,12-14H,8,11,15H2,1H3,(H,35,37)
InChIKeyARQMJVYNILTACL-UHFFFAOYSA-N
MW571.56 g/mol
LogP4.93
Rot. Bonds5

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

2-fluoro-N-(6-methylsulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118393356) has the molecular formula C27H21F4N5O3S and a molecular weight of 571.56 g/mol. Its IUPAC name is 2-fluoro-N-(6-methylsulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-(6-methylsulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID118393356
Molecular FormulaC27H21F4N5O3S
Molecular Weight571.56 g/mol
Exact Mass571.13
IUPAC Name2-fluoro-N-(6-methylsulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)N1CCc2nc(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)cc2C1
InChIInChI=1S/C27H21F4N5O3S/c1-40(38,39)36-11-8-22-17(15-36)12-23(24(34-22)16-6-3-2-4-7-16)35-26(37)19-13-18(25-32-9-5-10-33-25)20(14-21(19)28)27(29,30)31/h2-7,9-10,12-14H,8,11,15H2,1H3,(H,35,37)
InChIKeyARQMJVYNILTACL-UHFFFAOYSA-N
XLogP4.93
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.56
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(6-methylsulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-(6-methylsulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118393356) is 2-fluoro-N-(6-methylsulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-(6-methylsulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-(6-methylsulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is CS(=O)(=O)N1CCc2nc(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)cc2C1.
What is the InChIKey of 2-fluoro-N-(6-methylsulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is ARQMJVYNILTACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N5O3S/c1-40(38,39)36-11-8-22-17(15-36)12-23(24(34-22)16-6-3-2-4-7-16)35-26(37)19-13-18(25-32-9-5-10-33-25)20(14-21(19)28)27(29,30)31/h2-7,9-10,12-14H,8,11,15H2,1H3,(H,35,37).
What are the key properties of 2-fluoro-N-(6-methylsulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-(6-methylsulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 571.56 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(6-methylsulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).