[(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

C27H38F3N3O — CID 71235941

IUPAC[(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
SMILESCCCC1(CCC)CCN1[C@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C27H38F3N3O/c1-3-8-25(9-4-2)11-13-33(25)22-15-20-6-5-10-26(20,16-22)24(34)32-12-7-23-19(18-32)14-21(17-31-23)27(28,29)30/h14,17,20,22H,3-13,15-16,18H2,1-2H3/t20-,22+,26-/m1/s1
InChIKeyHZBMBIWIKFRZGE-LIXHSBQKSA-N
MW477.62 g/mol
LogP5.98
Rot. Bonds6

About [(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

[(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 (PubChem CID 71235941) has the molecular formula C27H38F3N3O and a molecular weight of 477.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71235941
Molecular FormulaC27H38F3N3O
Molecular Weight477.62 g/mol
Exact Mass477.30
IUPAC Name[(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
SMILESCCCC1(CCC)CCN1[C@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C27H38F3N3O/c1-3-8-25(9-4-2)11-13-33(25)22-15-20-6-5-10-26(20,16-22)24(34)32-12-7-23-19(18-32)14-21(17-31-23)27(28,29)30/h14,17,20,22H,3-13,15-16,18H2,1-2H3/t20-,22+,26-/m1/s1
InChIKeyHZBMBIWIKFRZGE-LIXHSBQKSA-N
XLogP5.98
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.62
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCC1(CCC)CCN1[C@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of [(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?
The InChIKey is HZBMBIWIKFRZGE-LIXHSBQKSA-N. The full InChI is InChI=1S/C27H38F3N3O/c1-3-8-25(9-4-2)11-13-33(25)22-15-20-6-5-10-26(20,16-22)24(34)32-12-7-23-19(18-32)14-21(17-31-23)27(28,29)30/h14,17,20,22H,3-13,15-16,18H2,1-2H3/t20-,22+,26-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 477.62 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71235941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).