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

C23H32F3N3O — CID 71518405

IUPAC[(2R,3aR,6aR)-2-(pentan-3-ylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCCC(CC)N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C23H32F3N3O/c1-3-18(4-2)28-19-11-16-6-5-8-22(16,12-19)21(30)29-9-7-20-15(14-29)10-17(13-27-20)23(24,25)26/h10,13,16,18-19,28H,3-9,11-12,14H2,1-2H3/t16-,19-,22-/m1/s1
InChIKeyPVZCSXONLNLGFG-ZWDAVXSWSA-N
MW423.52 g/mol
LogP4.71
Rot. Bonds5

About [(2R,3aR,6aR)-2-(pentan-3-ylamino)-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-(pentan-3-ylamino)-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 71518405) has the molecular formula C23H32F3N3O and a molecular weight of 423.52 g/mol. Its IUPAC name is [(2R,3aR,6aR)-2-(pentan-3-ylamino)-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-(pentan-3-ylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
PubChem CID71518405
Molecular FormulaC23H32F3N3O
Molecular Weight423.52 g/mol
Exact Mass423.25
IUPAC Name[(2R,3aR,6aR)-2-(pentan-3-ylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCCC(CC)N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C23H32F3N3O/c1-3-18(4-2)28-19-11-16-6-5-8-22(16,12-19)21(30)29-9-7-20-15(14-29)10-17(13-27-20)23(24,25)26/h10,13,16,18-19,28H,3-9,11-12,14H2,1-2H3/t16-,19-,22-/m1/s1
InChIKeyPVZCSXONLNLGFG-ZWDAVXSWSA-N
XLogP4.71
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2R,3aR,6aR)-2-(pentan-3-ylamino)-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-(pentan-3-ylamino)-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-(pentan-3-ylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 71518405) is [(2R,3aR,6aR)-2-(pentan-3-ylamino)-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-(pentan-3-ylamino)-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-(pentan-3-ylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is CCC(CC)N[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-(pentan-3-ylamino)-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 PVZCSXONLNLGFG-ZWDAVXSWSA-N. The full InChI is InChI=1S/C23H32F3N3O/c1-3-18(4-2)28-19-11-16-6-5-8-22(16,12-19)21(30)29-9-7-20-15(14-29)10-17(13-27-20)23(24,25)26/h10,13,16,18-19,28H,3-9,11-12,14H2,1-2H3/t16-,19-,22-/m1/s1.
What are the key properties of [(2R,3aR,6aR)-2-(pentan-3-ylamino)-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-(pentan-3-ylamino)-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 423.52 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,6aR)-2-(pentan-3-ylamino)-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 71518405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).