[(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

C25H27F6N5O — CID 71498051

IUPAC[(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
SMILESO=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](N1CC(n3ccc(C(F)(F)F)n3)C1)C2
InChIInChI=1S/C25H27F6N5O/c26-24(27,28)17-8-15-12-34(6-3-20(15)32-11-17)22(37)23-5-1-2-16(23)9-18(10-23)35-13-19(14-35)36-7-4-21(33-36)25(29,30)31/h4,7-8,11,16,18-19H,1-3,5-6,9-10,12-14H2/t16-,18-,23-/m1/s1
InChIKeyXGJIOUYDWFRNNB-JTUHZDRVSA-N
MW527.51 g/mol
LogP4.71
Rot. Bonds3

About [(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

[(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 (PubChem CID 71498051) has the molecular formula C25H27F6N5O and a molecular weight of 527.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71498051
Molecular FormulaC25H27F6N5O
Molecular Weight527.51 g/mol
Exact Mass527.21
IUPAC Name[(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
SMILESO=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](N1CC(n3ccc(C(F)(F)F)n3)C1)C2
InChIInChI=1S/C25H27F6N5O/c26-24(27,28)17-8-15-12-34(6-3-20(15)32-11-17)22(37)23-5-1-2-16(23)9-18(10-23)35-13-19(14-35)36-7-4-21(33-36)25(29,30)31/h4,7-8,11,16,18-19H,1-3,5-6,9-10,12-14H2/t16-,18-,23-/m1/s1
InChIKeyXGJIOUYDWFRNNB-JTUHZDRVSA-N
XLogP4.71
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](N1CC(n3ccc(C(F)(F)F)n3)C1)C2.
What is the InChIKey of [(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?
The InChIKey is XGJIOUYDWFRNNB-JTUHZDRVSA-N. The full InChI is InChI=1S/C25H27F6N5O/c26-24(27,28)17-8-15-12-34(6-3-20(15)32-11-17)22(37)23-5-1-2-16(23)9-18(10-23)35-13-19(14-35)36-7-4-21(33-36)25(29,30)31/h4,7-8,11,16,18-19H,1-3,5-6,9-10,12-14H2/t16-,18-,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 527.51 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71498051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).