[(2R,3aR,6aR)-2-amino-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C18H22F3N3O — CID 71226256

IUPAC[(2R,3aR,6aR)-2-amino-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESN[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C18H22F3N3O/c19-18(20,21)13-6-11-10-24(5-3-15(11)23-9-13)16(25)17-4-1-2-12(17)7-14(22)8-17/h6,9,12,14H,1-5,7-8,10,22H2/t12-,14-,17-/m1/s1
InChIKeyMCKYHFCBLMTTDB-SUYBPPKGSA-N
MW353.39 g/mol
LogP2.89
Rot. Bonds1

About [(2R,3aR,6aR)-2-amino-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[(2R,3aR,6aR)-2-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 71226256) has the molecular formula C18H22F3N3O and a molecular weight of 353.39 g/mol. Its IUPAC name is [(2R,3aR,6aR)-2-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[(2R,3aR,6aR)-2-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 CID71226256
Molecular FormulaC18H22F3N3O
Molecular Weight353.39 g/mol
Exact Mass353.17
IUPAC Name[(2R,3aR,6aR)-2-amino-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESN[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C18H22F3N3O/c19-18(20,21)13-6-11-10-24(5-3-15(11)23-9-13)16(25)17-4-1-2-12(17)7-14(22)8-17/h6,9,12,14H,1-5,7-8,10,22H2/t12-,14-,17-/m1/s1
InChIKeyMCKYHFCBLMTTDB-SUYBPPKGSA-N
XLogP2.89
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2R,3aR,6aR)-2-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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Frequently Asked Questions

What is the IUPAC name of [(2R,3aR,6aR)-2-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 [(2R,3aR,6aR)-2-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 71226256) is [(2R,3aR,6aR)-2-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 [(2R,3aR,6aR)-2-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 [(2R,3aR,6aR)-2-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 N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of [(2R,3aR,6aR)-2-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 MCKYHFCBLMTTDB-SUYBPPKGSA-N. The full InChI is InChI=1S/C18H22F3N3O/c19-18(20,21)13-6-11-10-24(5-3-15(11)23-9-13)16(25)17-4-1-2-12(17)7-14(22)8-17/h6,9,12,14H,1-5,7-8,10,22H2/t12-,14-,17-/m1/s1.
What are the key properties of [(2R,3aR,6aR)-2-amino-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
[(2R,3aR,6aR)-2-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 353.39 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,6aR)-2-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 71226256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).