3-[4-[[(1R)-7-fluoro-4-[6-[(3-methyloxetan-3-yl)methoxy]-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid

C31H30FNO5 — CID 135124676

About 3-[4-[[(1R)-7-fluoro-4-[6-[(3-methyloxetan-3-yl)methoxy]-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid

3-[4-[[(1R)-7-fluoro-4-[6-[(3-methyloxetan-3-yl)methoxy]-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid (PubChem CID 135124676) has the molecular formula C31H30FNO5 and a molecular weight of 515.58 g/mol. Its IUPAC name is 3-[4-[[(1R)-7-fluoro-4-[6-[(3-methyloxetan-3-yl)methoxy]-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid.

Molecular Properties

• Compound Name: 3-[4-[[(1R)-7-fluoro-4-[6-[(3-methyloxetan-3-yl)methoxy]-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
• PubChem CID: 135124676
• Molecular Formula: C31H30FNO5
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.21
• IUPAC Name: 3-[4-[[(1R)-7-fluoro-4-[6-[(3-methyloxetan-3-yl)methoxy]-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
• SMILES: CC#CC(CC(=O)O)c1ccc(O[C@@H]2CCc3c(-c4ccc(OCC5(C)COC5)nc4)ccc(F)c32)cc1
• InChI: InChI=1S/C31H30FNO5/c1-3-4-21(15-29(34)35)20-5-8-23(9-6-20)38-27-13-11-25-24(10-12-26(32)30(25)27)22-7-14-28(33-16-22)37-19-31(2)17-36-18-31/h5-10,12,14,16,21,27H,11,13,15,17-19H2,1-2H3,(H,34,35)/t21?,27-/m1/s1
• InChIKey: TVVXBNTUBBCREY-IAIRZMIISA-N
• XLogP: 5.95
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1R)-7-fluoro-4-[6-[(3-methyloxetan-3-yl)methoxy]-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?

The IUPAC name of 3-[4-[[(1R)-7-fluoro-4-[6-[(3-methyloxetan-3-yl)methoxy]-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid (CID 135124676) is 3-[4-[[(1R)-7-fluoro-4-[6-[(3-methyloxetan-3-yl)methoxy]-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid.

What is the SMILES notation for 3-[4-[[(1R)-7-fluoro-4-[6-[(3-methyloxetan-3-yl)methoxy]-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?

The canonical SMILES for 3-[4-[[(1R)-7-fluoro-4-[6-[(3-methyloxetan-3-yl)methoxy]-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(O[C@@H]2CCc3c(-c4ccc(OCC5(C)COC5)nc4)ccc(F)c32)cc1.

What is the InChIKey of 3-[4-[[(1R)-7-fluoro-4-[6-[(3-methyloxetan-3-yl)methoxy]-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?

The InChIKey is TVVXBNTUBBCREY-IAIRZMIISA-N. The full InChI is InChI=1S/C31H30FNO5/c1-3-4-21(15-29(34)35)20-5-8-23(9-6-20)38-27-13-11-25-24(10-12-26(32)30(25)27)22-7-14-28(33-16-22)37-19-31(2)17-36-18-31/h5-10,12,14,16,21,27H,11,13,15,17-19H2,1-2H3,(H,34,35)/t21?,27-/m1/s1.

What are the key properties of 3-[4-[[(1R)-7-fluoro-4-[6-[(3-methyloxetan-3-yl)methoxy]-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?

3-[4-[[(1R)-7-fluoro-4-[6-[(3-methyloxetan-3-yl)methoxy]-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid has a molecular weight of 515.58 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(1R)-7-fluoro-4-[6-[(3-methyloxetan-3-yl)methoxy]-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 135124676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).