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

C25H34F3N3O — CID 71518408

IUPAC[(2R,3aR,6aR)-2-(cycloheptylamino)-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]1C[C@@H](NC1CCCCCC1)C2
InChIInChI=1S/C25H34F3N3O/c26-25(27,28)19-12-17-16-31(11-9-22(17)29-15-19)23(32)24-10-5-6-18(24)13-21(14-24)30-20-7-3-1-2-4-8-20/h12,15,18,20-21,30H,1-11,13-14,16H2/t18-,21-,24-/m1/s1
InChIKeyZYQVKVVQGPZOLB-MEKIYTOJSA-N
MW449.56 g/mol
LogP5.25
Rot. Bonds3

About [(2R,3aR,6aR)-2-(cycloheptylamino)-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-(cycloheptylamino)-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 71518408) has the molecular formula C25H34F3N3O and a molecular weight of 449.56 g/mol. Its IUPAC name is [(2R,3aR,6aR)-2-(cycloheptylamino)-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-(cycloheptylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
PubChem CID71518408
Molecular FormulaC25H34F3N3O
Molecular Weight449.56 g/mol
Exact Mass449.27
IUPAC Name[(2R,3aR,6aR)-2-(cycloheptylamino)-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]1C[C@@H](NC1CCCCCC1)C2
InChIInChI=1S/C25H34F3N3O/c26-25(27,28)19-12-17-16-31(11-9-22(17)29-15-19)23(32)24-10-5-6-18(24)13-21(14-24)30-20-7-3-1-2-4-8-20/h12,15,18,20-21,30H,1-11,13-14,16H2/t18-,21-,24-/m1/s1
InChIKeyZYQVKVVQGPZOLB-MEKIYTOJSA-N
XLogP5.25
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2R,3aR,6aR)-2-(cycloheptylamino)-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-(cycloheptylamino)-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-(cycloheptylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 71518408) is [(2R,3aR,6aR)-2-(cycloheptylamino)-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-(cycloheptylamino)-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-(cycloheptylamino)-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]1C[C@@H](NC1CCCCCC1)C2.
What is the InChIKey of [(2R,3aR,6aR)-2-(cycloheptylamino)-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 ZYQVKVVQGPZOLB-MEKIYTOJSA-N. The full InChI is InChI=1S/C25H34F3N3O/c26-25(27,28)19-12-17-16-31(11-9-22(17)29-15-19)23(32)24-10-5-6-18(24)13-21(14-24)30-20-7-3-1-2-4-8-20/h12,15,18,20-21,30H,1-11,13-14,16H2/t18-,21-,24-/m1/s1.
What are the key properties of [(2R,3aR,6aR)-2-(cycloheptylamino)-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-(cycloheptylamino)-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 449.56 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,6aR)-2-(cycloheptylamino)-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 71518408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).