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

C27H20F4N6O2 — CID 118393573

IUPAC3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
SMILESNC(=O)N1CCc2nc(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)cc2C1
InChIInChI=1S/C27H20F4N6O2/c28-20-13-19(27(29,30)31)17(24-33-8-4-9-34-24)12-18(20)25(38)36-22-11-16-14-37(26(32)39)10-7-21(16)35-23(22)15-5-2-1-3-6-15/h1-6,8-9,11-13H,7,10,14H2,(H2,32,39)(H,36,38)
InChIKeyYCRBMKFWWJXTON-UHFFFAOYSA-N
MW536.49 g/mol
LogP5.05
Rot. Bonds4

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

3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (PubChem CID 118393573) has the molecular formula C27H20F4N6O2 and a molecular weight of 536.49 g/mol. Its IUPAC name is 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

Molecular Properties

Compound Name3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
PubChem CID118393573
Molecular FormulaC27H20F4N6O2
Molecular Weight536.49 g/mol
Exact Mass536.16
IUPAC Name3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
SMILESNC(=O)N1CCc2nc(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)cc2C1
InChIInChI=1S/C27H20F4N6O2/c28-20-13-19(27(29,30)31)17(24-33-8-4-9-34-24)12-18(20)25(38)36-22-11-16-14-37(26(32)39)10-7-21(16)35-23(22)15-5-2-1-3-6-15/h1-6,8-9,11-13H,7,10,14H2,(H2,32,39)(H,36,38)
InChIKeyYCRBMKFWWJXTON-UHFFFAOYSA-N
XLogP5.05
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.49
LogP ≤ 55.05
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)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The IUPAC name of 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (CID 118393573) is 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-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)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The canonical SMILES for 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is NC(=O)N1CCc2nc(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)cc2C1.
What is the InChIKey of 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The InChIKey is YCRBMKFWWJXTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N6O2/c28-20-13-19(27(29,30)31)17(24-33-8-4-9-34-24)12-18(20)25(38)36-22-11-16-14-37(26(32)39)10-7-21(16)35-23(22)15-5-2-1-3-6-15/h1-6,8-9,11-13H,7,10,14H2,(H2,32,39)(H,36,38).
What are the key properties of 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide has a molecular weight of 536.49 g/mol, XLogP of 5.05, 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)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is sourced from PubChem (CID 118393573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).