[(1S)-1-(2-hydroxyethyl)-3-[2-hydroxyethyl-(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C25H36F3N3O5 — CID 130413573

IUPAC[(1S)-1-(2-hydroxyethyl)-3-[2-hydroxyethyl-(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCOC1COCCC1N(CCO)C1CC[C@](CCO)(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C25H36F3N3O5/c1-35-22-16-36-11-4-21(22)31(8-10-33)19-2-5-24(13-19,6-9-32)23(34)30-7-3-20-17(15-30)12-18(14-29-20)25(26,27)28/h12,14,19,21-22,32-33H,2-11,13,15-16H2,1H3/t19?,21?,22?,24-/m1/s1
InChIKeyFGNQZTXNMDNUBS-RLFWQDJZSA-N
MW515.57 g/mol
LogP2.00
Rot. Bonds8

About [(1S)-1-(2-hydroxyethyl)-3-[2-hydroxyethyl-(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[(1S)-1-(2-hydroxyethyl)-3-[2-hydroxyethyl-(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 130413573) has the molecular formula C25H36F3N3O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is [(1S)-1-(2-hydroxyethyl)-3-[2-hydroxyethyl-(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

Compound Name[(1S)-1-(2-hydroxyethyl)-3-[2-hydroxyethyl-(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
PubChem CID130413573
Molecular FormulaC25H36F3N3O5
Molecular Weight515.57 g/mol
Exact Mass515.26
IUPAC Name[(1S)-1-(2-hydroxyethyl)-3-[2-hydroxyethyl-(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCOC1COCCC1N(CCO)C1CC[C@](CCO)(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C25H36F3N3O5/c1-35-22-16-36-11-4-21(22)31(8-10-33)19-2-5-24(13-19,6-9-32)23(34)30-7-3-20-17(15-30)12-18(14-29-20)25(26,27)28/h12,14,19,21-22,32-33H,2-11,13,15-16H2,1H3/t19?,21?,22?,24-/m1/s1
InChIKeyFGNQZTXNMDNUBS-RLFWQDJZSA-N
XLogP2.00
TPSA95.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S)-1-(2-hydroxyethyl)-3-[2-hydroxyethyl-(3-methoxyoxan-4-yl)amino]cyclopentyl]-[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 [(1S)-1-(2-hydroxyethyl)-3-[2-hydroxyethyl-(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The IUPAC name of [(1S)-1-(2-hydroxyethyl)-3-[2-hydroxyethyl-(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 130413573) is [(1S)-1-(2-hydroxyethyl)-3-[2-hydroxyethyl-(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.
What is the SMILES notation for [(1S)-1-(2-hydroxyethyl)-3-[2-hydroxyethyl-(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The canonical SMILES for [(1S)-1-(2-hydroxyethyl)-3-[2-hydroxyethyl-(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is COC1COCCC1N(CCO)C1CC[C@](CCO)(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of [(1S)-1-(2-hydroxyethyl)-3-[2-hydroxyethyl-(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The InChIKey is FGNQZTXNMDNUBS-RLFWQDJZSA-N. The full InChI is InChI=1S/C25H36F3N3O5/c1-35-22-16-36-11-4-21(22)31(8-10-33)19-2-5-24(13-19,6-9-32)23(34)30-7-3-20-17(15-30)12-18(14-29-20)25(26,27)28/h12,14,19,21-22,32-33H,2-11,13,15-16H2,1H3/t19?,21?,22?,24-/m1/s1.
What are the key properties of [(1S)-1-(2-hydroxyethyl)-3-[2-hydroxyethyl-(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
[(1S)-1-(2-hydroxyethyl)-3-[2-hydroxyethyl-(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 515.57 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-hydroxyethyl)-3-[2-hydroxyethyl-(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 130413573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).