N-(3-fluorophenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide

C25H21F4N5OS — CID 24734643

IUPACN-(3-fluorophenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CCCN(c2ncc(-c3ccsc3)c3nc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C25H21F4N5OS/c26-17-3-1-4-18(13-17)31-24(35)34-9-2-8-33(10-11-34)23-19-5-6-21(25(27,28)29)32-22(19)20(14-30-23)16-7-12-36-15-16/h1,3-7,12-15H,2,8-11H2,(H,31,35)
InChIKeyJDBAEFUFGSNVFF-UHFFFAOYSA-N
MW515.54 g/mol
LogP6.26
Rot. Bonds3

About N-(3-fluorophenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide

N-(3-fluorophenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide (PubChem CID 24734643) has the molecular formula C25H21F4N5OS and a molecular weight of 515.54 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide
PubChem CID24734643
Molecular FormulaC25H21F4N5OS
Molecular Weight515.54 g/mol
Exact Mass515.14
IUPAC NameN-(3-fluorophenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CCCN(c2ncc(-c3ccsc3)c3nc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C25H21F4N5OS/c26-17-3-1-4-18(13-17)31-24(35)34-9-2-8-33(10-11-34)23-19-5-6-21(25(27,28)29)32-22(19)20(14-30-23)16-7-12-36-15-16/h1,3-7,12-15H,2,8-11H2,(H,31,35)
InChIKeyJDBAEFUFGSNVFF-UHFFFAOYSA-N
XLogP6.26
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.54
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxamide
CID 24734605
N-(3-methoxyphenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide
CID 24734644
1-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 24734629
(1,5-dimethylpyrazol-3-yl)-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone
CID 24734638
1,2-oxazol-5-yl-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]methanone
CID 24734599
5-piperazin-1-yl-8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridine
CID 24734609
1-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 24734768
(4-fluorophenyl)-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone
CID 24734771
N-[2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethyl]acetamide
CID 24735957
5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-8-phenyl-2-(trifluoromethyl)-1,6-naphthyridine
CID 24734722
[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 24734739
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethanamine;hydrochloride
CID 24735951

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide (CID 24734643) is N-(3-fluorophenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide is O=C(Nc1cccc(F)c1)N1CCCN(c2ncc(-c3ccsc3)c3nc(C(F)(F)F)ccc23)CC1.
What is the InChIKey of N-(3-fluorophenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is JDBAEFUFGSNVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5OS/c26-17-3-1-4-18(13-17)31-24(35)34-9-2-8-33(10-11-34)23-19-5-6-21(25(27,28)29)32-22(19)20(14-30-23)16-7-12-36-15-16/h1,3-7,12-15H,2,8-11H2,(H,31,35).
What are the key properties of N-(3-fluorophenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide?
N-(3-fluorophenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 515.54 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 24734643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).