(1R)-1-[3-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-3-methoxypropane-1,3-diol

C30H35F2NO5 — CID 163720961

About (1R)-1-[3-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-3-methoxypropane-1,3-diol

(1R)-1-[3-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-3-methoxypropane-1,3-diol (PubChem CID 163720961) has the molecular formula C30H35F2NO5 and a molecular weight of 527.61 g/mol. Its IUPAC name is (1R)-1-[3-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-3-methoxypropane-1,3-diol.

Molecular Properties

• Compound Name: (1R)-1-[3-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-3-methoxypropane-1,3-diol
• PubChem CID: 163720961
• Molecular Formula: C30H35F2NO5
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.25
• IUPAC Name: (1R)-1-[3-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-3-methoxypropane-1,3-diol
• SMILES: COc1cc(-c2ccc(COc3cccc([C@H](O)CC(O)OC)c3F)cc2[C@H]2CCCC2(C)C)c(F)cn1
• InChI: InChI=1S/C30H35F2NO5/c1-30(2)12-6-8-23(30)21-13-18(10-11-19(21)22-14-27(36-3)33-16-24(22)31)17-38-26-9-5-7-20(29(26)32)25(34)15-28(35)37-4/h5,7,9-11,13-14,16,23,25,28,34-35H,6,8,12,15,17H2,1-4H3/t23-,25-,28?/m1/s1
• InChIKey: KRNRIAWHATWPDW-QHPSHKFUSA-N
• XLogP: 6.30
• TPSA: 81.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-3-methoxypropane-1,3-diol?

The IUPAC name of (1R)-1-[3-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-3-methoxypropane-1,3-diol (CID 163720961) is (1R)-1-[3-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-3-methoxypropane-1,3-diol.

What is the SMILES notation for (1R)-1-[3-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-3-methoxypropane-1,3-diol?

The canonical SMILES for (1R)-1-[3-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-3-methoxypropane-1,3-diol is COc1cc(-c2ccc(COc3cccc([C@H](O)CC(O)OC)c3F)cc2[C@H]2CCCC2(C)C)c(F)cn1.

What is the InChIKey of (1R)-1-[3-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-3-methoxypropane-1,3-diol?

The InChIKey is KRNRIAWHATWPDW-QHPSHKFUSA-N. The full InChI is InChI=1S/C30H35F2NO5/c1-30(2)12-6-8-23(30)21-13-18(10-11-19(21)22-14-27(36-3)33-16-24(22)31)17-38-26-9-5-7-20(29(26)32)25(34)15-28(35)37-4/h5,7,9-11,13-14,16,23,25,28,34-35H,6,8,12,15,17H2,1-4H3/t23-,25-,28?/m1/s1.

What are the key properties of (1R)-1-[3-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-3-methoxypropane-1,3-diol?

(1R)-1-[3-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-3-methoxypropane-1,3-diol has a molecular weight of 527.61 g/mol, XLogP of 6.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[3-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-3-methoxypropane-1,3-diol is sourced from PubChem (CID 163720961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).