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

C28H22F4N6O2 — CID 118393548

IUPAC3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
SMILESCNC(=O)N1CCc2nc(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)cc2C1
InChIInChI=1S/C28H22F4N6O2/c1-33-27(40)38-11-8-22-17(15-38)12-23(24(36-22)16-6-3-2-4-7-16)37-26(39)19-13-18(25-34-9-5-10-35-25)20(14-21(19)29)28(30,31)32/h2-7,9-10,12-14H,8,11,15H2,1H3,(H,33,40)(H,37,39)
InChIKeyYRZMKDCYKMJIOW-UHFFFAOYSA-N
MW550.52 g/mol
LogP5.31
Rot. Bonds4

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

3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (PubChem CID 118393548) has the molecular formula C28H22F4N6O2 and a molecular weight of 550.52 g/mol. Its IUPAC name is 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-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)benzoyl]amino]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
PubChem CID118393548
Molecular FormulaC28H22F4N6O2
Molecular Weight550.52 g/mol
Exact Mass550.17
IUPAC Name3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
SMILESCNC(=O)N1CCc2nc(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)cc2C1
InChIInChI=1S/C28H22F4N6O2/c1-33-27(40)38-11-8-22-17(15-38)12-23(24(36-22)16-6-3-2-4-7-16)37-26(39)19-13-18(25-34-9-5-10-35-25)20(14-21(19)29)28(30,31)32/h2-7,9-10,12-14H,8,11,15H2,1H3,(H,33,40)(H,37,39)
InChIKeyYRZMKDCYKMJIOW-UHFFFAOYSA-N
XLogP5.31
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.52
LogP ≤ 55.31
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]-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)benzoyl]amino]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (CID 118393548) is 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-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)benzoyl]amino]-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)benzoyl]amino]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is CNC(=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]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The InChIKey is YRZMKDCYKMJIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N6O2/c1-33-27(40)38-11-8-22-17(15-38)12-23(24(36-22)16-6-3-2-4-7-16)37-26(39)19-13-18(25-34-9-5-10-35-25)20(14-21(19)29)28(30,31)32/h2-7,9-10,12-14H,8,11,15H2,1H3,(H,33,40)(H,37,39).
What are the key properties of 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide has a molecular weight of 550.52 g/mol, XLogP of 5.31, 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]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is sourced from PubChem (CID 118393548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).