ethyl 3-[6-[[(1R)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-pyridinyl]hex-4-ynoate

C31H31FN2O5 — CID 135124682

About ethyl 3-[6-[[(1R)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-pyridinyl]hex-4-ynoate

ethyl 3-[6-[[(1R)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-pyridinyl]hex-4-ynoate (PubChem CID 135124682) has the molecular formula C31H31FN2O5 and a molecular weight of 530.60 g/mol. Its IUPAC name is ethyl 3-[6-[[(1R)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-pyridinyl]hex-4-ynoate.

Molecular Properties

• Compound Name: ethyl 3-[6-[[(1R)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-pyridinyl]hex-4-ynoate
• PubChem CID: 135124682
• Molecular Formula: C31H31FN2O5
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.22
• IUPAC Name: ethyl 3-[6-[[(1R)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-pyridinyl]hex-4-ynoate
• SMILES: CC#CC(CC(=O)OCC)c1ccc(O[C@@H]2CCc3c(-c4ccc(OC5CCOC5)nc4)ccc(F)c32)nc1
• InChI: InChI=1S/C31H31FN2O5/c1-3-5-20(16-30(35)37-4-2)21-6-12-29(33-17-21)39-27-11-9-25-24(8-10-26(32)31(25)27)22-7-13-28(34-18-22)38-23-14-15-36-19-23/h6-8,10,12-13,17-18,20,23,27H,4,9,11,14-16,19H2,1-2H3/t20?,23?,27-/m1/s1
• InChIKey: KCFMBEJZQRQTAY-LTFVAXTNSA-N
• XLogP: 5.58
• TPSA: 79.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[[(1R)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-pyridinyl]hex-4-ynoate?

The IUPAC name of ethyl 3-[6-[[(1R)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-pyridinyl]hex-4-ynoate (CID 135124682) is ethyl 3-[6-[[(1R)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-pyridinyl]hex-4-ynoate.

What is the SMILES notation for ethyl 3-[6-[[(1R)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-pyridinyl]hex-4-ynoate?

The canonical SMILES for ethyl 3-[6-[[(1R)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-pyridinyl]hex-4-ynoate is CC#CC(CC(=O)OCC)c1ccc(O[C@@H]2CCc3c(-c4ccc(OC5CCOC5)nc4)ccc(F)c32)nc1.

What is the InChIKey of ethyl 3-[6-[[(1R)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-pyridinyl]hex-4-ynoate?

The InChIKey is KCFMBEJZQRQTAY-LTFVAXTNSA-N. The full InChI is InChI=1S/C31H31FN2O5/c1-3-5-20(16-30(35)37-4-2)21-6-12-29(33-17-21)39-27-11-9-25-24(8-10-26(32)31(25)27)22-7-13-28(34-18-22)38-23-14-15-36-19-23/h6-8,10,12-13,17-18,20,23,27H,4,9,11,14-16,19H2,1-2H3/t20?,23?,27-/m1/s1.

What are the key properties of ethyl 3-[6-[[(1R)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-pyridinyl]hex-4-ynoate?

ethyl 3-[6-[[(1R)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-pyridinyl]hex-4-ynoate has a molecular weight of 530.60 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[6-[[(1R)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-pyridinyl]hex-4-ynoate is sourced from PubChem (CID 135124682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).