N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,8-naphthyridine-1-carboxamide

C26H27F3N4O4 — CID 121257603

IUPACN-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,8-naphthyridine-1-carboxamide
SMILESCC1(C)CCN(C(=O)Nc2cccc(OC[C@@H](O)CO)n2)c2nc(-c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C26H27F3N4O4/c1-25(2)11-12-33(24(36)32-21-7-4-8-22(31-21)37-15-18(35)14-34)23-19(25)9-10-20(30-23)16-5-3-6-17(13-16)26(27,28)29/h3-10,13,18,34-35H,11-12,14-15H2,1-2H3,(H,31,32,36)/t18-/m0/s1
InChIKeyXJPRCADMXBJZHW-SFHVURJKSA-N
MW516.52 g/mol
LogP4.61
Rot. Bonds6

About N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,8-naphthyridine-1-carboxamide

N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,8-naphthyridine-1-carboxamide (PubChem CID 121257603) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,8-naphthyridine-1-carboxamide.

Molecular Properties

Compound NameN-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,8-naphthyridine-1-carboxamide
PubChem CID121257603
Molecular FormulaC26H27F3N4O4
Molecular Weight516.52 g/mol
Exact Mass516.20
IUPAC NameN-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,8-naphthyridine-1-carboxamide
SMILESCC1(C)CCN(C(=O)Nc2cccc(OC[C@@H](O)CO)n2)c2nc(-c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C26H27F3N4O4/c1-25(2)11-12-33(24(36)32-21-7-4-8-22(31-21)37-15-18(35)14-34)23-19(25)9-10-20(30-23)16-5-3-6-17(13-16)26(27,28)29/h3-10,13,18,34-35H,11-12,14-15H2,1-2H3,(H,31,32,36)/t18-/m0/s1
InChIKeyXJPRCADMXBJZHW-SFHVURJKSA-N
XLogP4.61
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,8-naphthyridine-1-carboxamide?
The IUPAC name of N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,8-naphthyridine-1-carboxamide (CID 121257603) is N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,8-naphthyridine-1-carboxamide.
What is the SMILES notation for N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,8-naphthyridine-1-carboxamide?
The canonical SMILES for N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,8-naphthyridine-1-carboxamide is CC1(C)CCN(C(=O)Nc2cccc(OC[C@@H](O)CO)n2)c2nc(-c3cccc(C(F)(F)F)c3)ccc21.
What is the InChIKey of N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,8-naphthyridine-1-carboxamide?
The InChIKey is XJPRCADMXBJZHW-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27F3N4O4/c1-25(2)11-12-33(24(36)32-21-7-4-8-22(31-21)37-15-18(35)14-34)23-19(25)9-10-20(30-23)16-5-3-6-17(13-16)26(27,28)29/h3-10,13,18,34-35H,11-12,14-15H2,1-2H3,(H,31,32,36)/t18-/m0/s1.
What are the key properties of N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,8-naphthyridine-1-carboxamide?
N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,8-naphthyridine-1-carboxamide has a molecular weight of 516.52 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 121257603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).