[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]-propan-2-ylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C27H40F3N3O3 — CID 169158417

About [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]-propan-2-ylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]-propan-2-ylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 169158417) has the molecular formula C27H40F3N3O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]-propan-2-ylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

• Compound Name: [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]-propan-2-ylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
• PubChem CID: 169158417
• Molecular Formula: C27H40F3N3O3
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.30
• IUPAC Name: [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]-propan-2-ylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
• SMILES: CO[C@@H]1COCC[C@@H]1N(C(C)C)[C@@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1
• InChI: InChI=1S/C27H40F3N3O3/c1-17(2)26(9-6-21(13-26)33(18(3)4)23-8-11-36-16-24(23)35-5)25(34)32-10-7-22-19(15-32)12-20(14-31-22)27(28,29)30/h12,14,17-18,21,23-24H,6-11,13,15-16H2,1-5H3/t21-,23+,24-,26+/m1/s1
• InChIKey: APKCTXRFOMLLCN-JARJBNJMSA-N
• XLogP: 4.69
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]-propan-2-ylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The IUPAC name of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]-propan-2-ylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 169158417) is [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]-propan-2-ylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

What is the SMILES notation for [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]-propan-2-ylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The canonical SMILES for [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]-propan-2-ylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is CO[C@@H]1COCC[C@@H]1N(C(C)C)[C@@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1.

What is the InChIKey of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]-propan-2-ylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The InChIKey is APKCTXRFOMLLCN-JARJBNJMSA-N. The full InChI is InChI=1S/C27H40F3N3O3/c1-17(2)26(9-6-21(13-26)33(18(3)4)23-8-11-36-16-24(23)35-5)25(34)32-10-7-22-19(15-32)12-20(14-31-22)27(28,29)30/h12,14,17-18,21,23-24H,6-11,13,15-16H2,1-5H3/t21-,23+,24-,26+/m1/s1.

What are the key properties of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]-propan-2-ylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]-propan-2-ylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 511.63 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]-propan-2-ylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 169158417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).