3-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)anilino]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide

C27H22F4N6O — CID 118393546

IUPAC3-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)anilino]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
SMILESCNC(=O)N1CCc2nc(-c3ccccc3)c(Nc3cc(-c4ncccn4)c(C(F)(F)F)cc3F)cc2C1
InChIInChI=1S/C27H22F4N6O/c1-32-26(38)37-11-8-21-17(15-37)12-23(24(36-21)16-6-3-2-4-7-16)35-22-13-18(25-33-9-5-10-34-25)19(14-20(22)28)27(29,30)31/h2-7,9-10,12-14,35H,8,11,15H2,1H3,(H,32,38)
InChIKeyOZFYNXZZTFXDJU-UHFFFAOYSA-N
MW522.51 g/mol
LogP5.80
Rot. Bonds4

About 3-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)anilino]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide

3-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)anilino]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (PubChem CID 118393546) has the molecular formula C27H22F4N6O and a molecular weight of 522.51 g/mol. Its IUPAC name is 3-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)anilino]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

Molecular Properties

Compound Name3-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)anilino]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
PubChem CID118393546
Molecular FormulaC27H22F4N6O
Molecular Weight522.51 g/mol
Exact Mass522.18
IUPAC Name3-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)anilino]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
SMILESCNC(=O)N1CCc2nc(-c3ccccc3)c(Nc3cc(-c4ncccn4)c(C(F)(F)F)cc3F)cc2C1
InChIInChI=1S/C27H22F4N6O/c1-32-26(38)37-11-8-21-17(15-37)12-23(24(36-21)16-6-3-2-4-7-16)35-22-13-18(25-33-9-5-10-34-25)19(14-20(22)28)27(29,30)31/h2-7,9-10,12-14,35H,8,11,15H2,1H3,(H,32,38)
InChIKeyOZFYNXZZTFXDJU-UHFFFAOYSA-N
XLogP5.80
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.51
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)anilino]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The IUPAC name of 3-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)anilino]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (CID 118393546) is 3-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)anilino]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.
What is the SMILES notation for 3-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)anilino]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The canonical SMILES for 3-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)anilino]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is CNC(=O)N1CCc2nc(-c3ccccc3)c(Nc3cc(-c4ncccn4)c(C(F)(F)F)cc3F)cc2C1.
What is the InChIKey of 3-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)anilino]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The InChIKey is OZFYNXZZTFXDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N6O/c1-32-26(38)37-11-8-21-17(15-37)12-23(24(36-21)16-6-3-2-4-7-16)35-22-13-18(25-33-9-5-10-34-25)19(14-20(22)28)27(29,30)31/h2-7,9-10,12-14,35H,8,11,15H2,1H3,(H,32,38).
What are the key properties of 3-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)anilino]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
3-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)anilino]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide has a molecular weight of 522.51 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)anilino]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is sourced from PubChem (CID 118393546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).