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

C24H28F3N5O — CID 71226248

IUPAC[(2S,3aR,6aR)-2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-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](N1CCn3nccc3C1)C2
InChIInChI=1S/C24H28F3N5O/c25-24(26,27)18-10-16-14-31(7-4-21(16)28-13-18)22(33)23-5-1-2-17(23)11-20(12-23)30-8-9-32-19(15-30)3-6-29-32/h3,6,10,13,17,20H,1-2,4-5,7-9,11-12,14-15H2/t17-,20+,23-/m1/s1
InChIKeyHNLDIWBHFQATNA-DHJUGAMNSA-N
MW459.52 g/mol
LogP3.65
Rot. Bonds2

About [(2S,3aR,6aR)-2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-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-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-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 71226248) has the molecular formula C24H28F3N5O and a molecular weight of 459.52 g/mol. Its IUPAC name is [(2S,3aR,6aR)-2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-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-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-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 CID71226248
Molecular FormulaC24H28F3N5O
Molecular Weight459.52 g/mol
Exact Mass459.22
IUPAC Name[(2S,3aR,6aR)-2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-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](N1CCn3nccc3C1)C2
InChIInChI=1S/C24H28F3N5O/c25-24(26,27)18-10-16-14-31(7-4-21(16)28-13-18)22(33)23-5-1-2-17(23)11-20(12-23)30-8-9-32-19(15-30)3-6-29-32/h3,6,10,13,17,20H,1-2,4-5,7-9,11-12,14-15H2/t17-,20+,23-/m1/s1
InChIKeyHNLDIWBHFQATNA-DHJUGAMNSA-N
XLogP3.65
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,3aR,6aR)-2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-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 [(2S,3aR,6aR)-2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-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-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-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 71226248) is [(2S,3aR,6aR)-2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-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-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-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-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-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](N1CCn3nccc3C1)C2.
What is the InChIKey of [(2S,3aR,6aR)-2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-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 HNLDIWBHFQATNA-DHJUGAMNSA-N. The full InChI is InChI=1S/C24H28F3N5O/c25-24(26,27)18-10-16-14-31(7-4-21(16)28-13-18)22(33)23-5-1-2-17(23)11-20(12-23)30-8-9-32-19(15-30)3-6-29-32/h3,6,10,13,17,20H,1-2,4-5,7-9,11-12,14-15H2/t17-,20+,23-/m1/s1.
What are the key properties of [(2S,3aR,6aR)-2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-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-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-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 459.52 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR,6aR)-2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-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 71226248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).