methyl 3-[4-[[(1R)-4-[5-cyano-6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate

C32H29FN2O5 — CID 135124096

About methyl 3-[4-[[(1R)-4-[5-cyano-6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate

methyl 3-[4-[[(1R)-4-[5-cyano-6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate (PubChem CID 135124096) has the molecular formula C32H29FN2O5 and a molecular weight of 540.59 g/mol. Its IUPAC name is methyl 3-[4-[[(1R)-4-[5-cyano-6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate.

Molecular Properties

• Compound Name: methyl 3-[4-[[(1R)-4-[5-cyano-6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate
• PubChem CID: 135124096
• Molecular Formula: C32H29FN2O5
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.21
• IUPAC Name: methyl 3-[4-[[(1R)-4-[5-cyano-6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate
• SMILES: CC#CC(CC(=O)OC)c1ccc(O[C@@H]2CCc3c(-c4cnc(O[C@@H]5CCOC5)c(C#N)c4)ccc(F)c32)cc1
• InChI: InChI=1S/C32H29FN2O5/c1-3-4-21(16-30(36)37-2)20-5-7-24(8-6-20)39-29-12-10-27-26(9-11-28(33)31(27)29)23-15-22(17-34)32(35-18-23)40-25-13-14-38-19-25/h5-9,11,15,18,21,25,29H,10,12-14,16,19H2,1-2H3/t21?,25-,29-/m1/s1
• InChIKey: NURXZVZROKRGLR-XILJHXQHSA-N
• XLogP: 5.66
• TPSA: 90.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	5.66
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 methyl 3-[4-[[(1R)-4-[5-cyano-6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate?

The IUPAC name of methyl 3-[4-[[(1R)-4-[5-cyano-6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate (CID 135124096) is methyl 3-[4-[[(1R)-4-[5-cyano-6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate.

What is the SMILES notation for methyl 3-[4-[[(1R)-4-[5-cyano-6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate?

The canonical SMILES for methyl 3-[4-[[(1R)-4-[5-cyano-6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate is CC#CC(CC(=O)OC)c1ccc(O[C@@H]2CCc3c(-c4cnc(O[C@@H]5CCOC5)c(C#N)c4)ccc(F)c32)cc1.

What is the InChIKey of methyl 3-[4-[[(1R)-4-[5-cyano-6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate?

The InChIKey is NURXZVZROKRGLR-XILJHXQHSA-N. The full InChI is InChI=1S/C32H29FN2O5/c1-3-4-21(16-30(36)37-2)20-5-7-24(8-6-20)39-29-12-10-27-26(9-11-28(33)31(27)29)23-15-22(17-34)32(35-18-23)40-25-13-14-38-19-25/h5-9,11,15,18,21,25,29H,10,12-14,16,19H2,1-2H3/t21?,25-,29-/m1/s1.

What are the key properties of methyl 3-[4-[[(1R)-4-[5-cyano-6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate?

methyl 3-[4-[[(1R)-4-[5-cyano-6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate has a molecular weight of 540.59 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[[(1R)-4-[5-cyano-6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 135124096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).