[(2S)-2-(1,7-diazaspiro[3.5]nonan-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C25H33F3N4O — CID 144510548

IUPAC[(2S)-2-(1,7-diazaspiro[3.5]nonan-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESO=C(N1CCc2ncc(C(F)(F)F)cc2C1)C12CCCC1C[C@H](N1CCC13CCNCC3)C2
InChIInChI=1S/C25H33F3N4O/c26-25(27,28)19-12-17-16-31(10-3-21(17)30-15-19)22(33)24-4-1-2-18(24)13-20(14-24)32-11-7-23(32)5-8-29-9-6-23/h12,15,18,20,29H,1-11,13-14,16H2/t18?,20-,24?/m0/s1
InChIKeyNUJSDXVPSGXEQX-WLBKGHODSA-N
MW462.56 g/mol
LogP3.76
Rot. Bonds2

About [(2S)-2-(1,7-diazaspiro[3.5]nonan-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[(2S)-2-(1,7-diazaspiro[3.5]nonan-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 144510548) has the molecular formula C25H33F3N4O and a molecular weight of 462.56 g/mol. Its IUPAC name is [(2S)-2-(1,7-diazaspiro[3.5]nonan-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(1,7-diazaspiro[3.5]nonan-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
PubChem CID144510548
Molecular FormulaC25H33F3N4O
Molecular Weight462.56 g/mol
Exact Mass462.26
IUPAC Name[(2S)-2-(1,7-diazaspiro[3.5]nonan-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESO=C(N1CCc2ncc(C(F)(F)F)cc2C1)C12CCCC1C[C@H](N1CCC13CCNCC3)C2
InChIInChI=1S/C25H33F3N4O/c26-25(27,28)19-12-17-16-31(10-3-21(17)30-15-19)22(33)24-4-1-2-18(24)13-20(14-24)32-11-7-23(32)5-8-29-9-6-23/h12,15,18,20,29H,1-11,13-14,16H2/t18?,20-,24?/m0/s1
InChIKeyNUJSDXVPSGXEQX-WLBKGHODSA-N
XLogP3.76
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-2-(1,7-diazaspiro[3.5]nonan-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone with MolForge

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Related Compounds

[(2S,3aR,6aR)-2-(2,2-dipropylazetidin-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71235941
[(2R,3aR,6aR)-2-(2,5-dimethylpyrrol-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71225770
(2-ethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 144510604
[(2R,3aR,6aR)-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71498051
[(2R,3aR,6aR)-2-(4-fluoro-4-phenylpiperidin-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71225622
[(2S,3aR,6aR)-2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71226248
2-[1-[6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]benzoic acid
CID 78041151
2-[3-[(2S,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]-1H-pyrazol-5-one
CID 123987106
[(2S,3aR,6aR)-2-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71225755
[(2R,3aR,6aR)-2-[(1,1-dioxothian-4-yl)amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71518571
[2-[(2,6-diethylcyclohexyl)amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 144510523
[(2R,3aR,6aR)-2-[[(3R,4R)-3-hydroxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71226319

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1,7-diazaspiro[3.5]nonan-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The IUPAC name of [(2S)-2-(1,7-diazaspiro[3.5]nonan-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 144510548) is [(2S)-2-(1,7-diazaspiro[3.5]nonan-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.
What is the SMILES notation for [(2S)-2-(1,7-diazaspiro[3.5]nonan-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The canonical SMILES for [(2S)-2-(1,7-diazaspiro[3.5]nonan-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is O=C(N1CCc2ncc(C(F)(F)F)cc2C1)C12CCCC1C[C@H](N1CCC13CCNCC3)C2.
What is the InChIKey of [(2S)-2-(1,7-diazaspiro[3.5]nonan-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The InChIKey is NUJSDXVPSGXEQX-WLBKGHODSA-N. The full InChI is InChI=1S/C25H33F3N4O/c26-25(27,28)19-12-17-16-31(10-3-21(17)30-15-19)22(33)24-4-1-2-18(24)13-20(14-24)32-11-7-23(32)5-8-29-9-6-23/h12,15,18,20,29H,1-11,13-14,16H2/t18?,20-,24?/m0/s1.
What are the key properties of [(2S)-2-(1,7-diazaspiro[3.5]nonan-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
[(2S)-2-(1,7-diazaspiro[3.5]nonan-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 462.56 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1,7-diazaspiro[3.5]nonan-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 144510548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).