[(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

C24H28F3N3O — CID 71225770

IUPAC[(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
SMILESCc1ccc(C)n1[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C24H28F3N3O/c1-15-5-6-16(2)30(15)20-11-18-4-3-8-23(18,12-20)22(31)29-9-7-21-17(14-29)10-19(13-28-21)24(25,26)27/h5-6,10,13,18,20H,3-4,7-9,11-12,14H2,1-2H3/t18-,20-,23-/m1/s1
InChIKeyVSRATCNXPPWSRB-KKLQWCBXSA-N
MW431.50 g/mol
LogP5.23
Rot. Bonds2

About [(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

[(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 (PubChem CID 71225770) has the molecular formula C24H28F3N3O and a molecular weight of 431.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71225770
Molecular FormulaC24H28F3N3O
Molecular Weight431.50 g/mol
Exact Mass431.22
IUPAC Name[(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
SMILESCc1ccc(C)n1[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C24H28F3N3O/c1-15-5-6-16(2)30(15)20-11-18-4-3-8-23(18,12-20)22(31)29-9-7-21-17(14-29)10-19(13-28-21)24(25,26)27/h5-6,10,13,18,20H,3-4,7-9,11-12,14H2,1-2H3/t18-,20-,23-/m1/s1
InChIKeyVSRATCNXPPWSRB-KKLQWCBXSA-N
XLogP5.23
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(C)n1[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-(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?
The InChIKey is VSRATCNXPPWSRB-KKLQWCBXSA-N. The full InChI is InChI=1S/C24H28F3N3O/c1-15-5-6-16(2)30(15)20-11-18-4-3-8-23(18,12-20)22(31)29-9-7-21-17(14-29)10-19(13-28-21)24(25,26)27/h5-6,10,13,18,20H,3-4,7-9,11-12,14H2,1-2H3/t18-,20-,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 431.50 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71225770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).