[(3aR,6aR)-2-[[(2R,4S)-2-pyridin-2-yloxan-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

C28H33F3N4O2 — CID 71498248

IUPAC[(3aR,6aR)-2-[[(2R,4S)-2-pyridin-2-yloxan-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
SMILESO=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1CC(N[C@H]1CCO[C@@H](c3ccccn3)C1)C2
InChIInChI=1S/C28H33F3N4O2/c29-28(30,31)20-12-18-17-35(10-6-23(18)33-16-20)26(36)27-8-3-4-19(27)13-22(15-27)34-21-7-11-37-25(14-21)24-5-1-2-9-32-24/h1-2,5,9,12,16,19,21-22,25,34H,3-4,6-8,10-11,13-15,17H2/t19-,21+,22?,25-,27-/m1/s1
InChIKeyXLYIYXFIXUHZDJ-IGTAGKTGSA-N
MW514.59 g/mol
LogP4.84
Rot. Bonds4

About [(3aR,6aR)-2-[[(2R,4S)-2-pyridin-2-yloxan-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

[(3aR,6aR)-2-[[(2R,4S)-2-pyridin-2-yloxan-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 (PubChem CID 71498248) has the molecular formula C28H33F3N4O2 and a molecular weight of 514.59 g/mol. Its IUPAC name is [(3aR,6aR)-2-[[(2R,4S)-2-pyridin-2-yloxan-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.

Molecular Properties

Compound Name[(3aR,6aR)-2-[[(2R,4S)-2-pyridin-2-yloxan-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
PubChem CID71498248
Molecular FormulaC28H33F3N4O2
Molecular Weight514.59 g/mol
Exact Mass514.26
IUPAC Name[(3aR,6aR)-2-[[(2R,4S)-2-pyridin-2-yloxan-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
SMILESO=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1CC(N[C@H]1CCO[C@@H](c3ccccn3)C1)C2
InChIInChI=1S/C28H33F3N4O2/c29-28(30,31)20-12-18-17-35(10-6-23(18)33-16-20)26(36)27-8-3-4-19(27)13-22(15-27)34-21-7-11-37-25(14-21)24-5-1-2-9-32-24/h1-2,5,9,12,16,19,21-22,25,34H,3-4,6-8,10-11,13-15,17H2/t19-,21+,22?,25-,27-/m1/s1
InChIKeyXLYIYXFIXUHZDJ-IGTAGKTGSA-N
XLogP4.84
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,6aR)-2-[[(2R,4S)-2-pyridin-2-yloxan-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 with MolForge

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Related Compounds

[(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
[(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
[(2R,3aR,6aR)-2-[[(3R)-3-fluorooxan-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 71498186
[(2R,3aR,6aR)-2-[[(3S,4R)-3-(difluoromethyl)oxan-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 71226029
[(2R,3aR,6aR)-2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-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 71226478
[(1S,3R)-1-cyclobutyl-3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 11744538
[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
(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-(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
[(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
[(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
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

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-2-[[(2R,4S)-2-pyridin-2-yloxan-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?
The IUPAC name of [(3aR,6aR)-2-[[(2R,4S)-2-pyridin-2-yloxan-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 71498248) is [(3aR,6aR)-2-[[(2R,4S)-2-pyridin-2-yloxan-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.
What is the SMILES notation for [(3aR,6aR)-2-[[(2R,4S)-2-pyridin-2-yloxan-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?
The canonical SMILES for [(3aR,6aR)-2-[[(2R,4S)-2-pyridin-2-yloxan-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 is O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1CC(N[C@H]1CCO[C@@H](c3ccccn3)C1)C2.
What is the InChIKey of [(3aR,6aR)-2-[[(2R,4S)-2-pyridin-2-yloxan-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?
The InChIKey is XLYIYXFIXUHZDJ-IGTAGKTGSA-N. The full InChI is InChI=1S/C28H33F3N4O2/c29-28(30,31)20-12-18-17-35(10-6-23(18)33-16-20)26(36)27-8-3-4-19(27)13-22(15-27)34-21-7-11-37-25(14-21)24-5-1-2-9-32-24/h1-2,5,9,12,16,19,21-22,25,34H,3-4,6-8,10-11,13-15,17H2/t19-,21+,22?,25-,27-/m1/s1.
What are the key properties of [(3aR,6aR)-2-[[(2R,4S)-2-pyridin-2-yloxan-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?
[(3aR,6aR)-2-[[(2R,4S)-2-pyridin-2-yloxan-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 has a molecular weight of 514.59 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-2-[[(2R,4S)-2-pyridin-2-yloxan-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 is sourced from PubChem (CID 71498248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).