4-[4-[2,4-difluoro-5-[(6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]phenyl]-3,5-dimethylphenyl]-2-methylbutane-1,2-diol

C29H33F2NO3 — CID 134387716

About 4-[4-[2,4-difluoro-5-[(6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]phenyl]-3,5-dimethylphenyl]-2-methylbutane-1,2-diol

4-[4-[2,4-difluoro-5-[(6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]phenyl]-3,5-dimethylphenyl]-2-methylbutane-1,2-diol (PubChem CID 134387716) has the molecular formula C29H33F2NO3 and a molecular weight of 481.58 g/mol. Its IUPAC name is 4-[4-[2,4-difluoro-5-[(6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]phenyl]-3,5-dimethylphenyl]-2-methylbutane-1,2-diol.

Molecular Properties

• Compound Name: 4-[4-[2,4-difluoro-5-[(6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]phenyl]-3,5-dimethylphenyl]-2-methylbutane-1,2-diol
• PubChem CID: 134387716
• Molecular Formula: C29H33F2NO3
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.24
• IUPAC Name: 4-[4-[2,4-difluoro-5-[(6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]phenyl]-3,5-dimethylphenyl]-2-methylbutane-1,2-diol
• SMILES: Cc1cc(CCC(C)(O)CO)cc(C)c1-c1cc(COc2cc3c(cn2)CC(C)C3)c(F)cc1F
• InChI: InChI=1S/C29H33F2NO3/c1-17-7-21-12-27(32-14-22(21)8-17)35-15-23-11-24(26(31)13-25(23)30)28-18(2)9-20(10-19(28)3)5-6-29(4,34)16-33/h9-14,17,33-34H,5-8,15-16H2,1-4H3
• InChIKey: CPFWYXOSLMLFND-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 62.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,4-difluoro-5-[(6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]phenyl]-3,5-dimethylphenyl]-2-methylbutane-1,2-diol?

The IUPAC name of 4-[4-[2,4-difluoro-5-[(6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]phenyl]-3,5-dimethylphenyl]-2-methylbutane-1,2-diol (CID 134387716) is 4-[4-[2,4-difluoro-5-[(6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]phenyl]-3,5-dimethylphenyl]-2-methylbutane-1,2-diol.

What is the SMILES notation for 4-[4-[2,4-difluoro-5-[(6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]phenyl]-3,5-dimethylphenyl]-2-methylbutane-1,2-diol?

The canonical SMILES for 4-[4-[2,4-difluoro-5-[(6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]phenyl]-3,5-dimethylphenyl]-2-methylbutane-1,2-diol is Cc1cc(CCC(C)(O)CO)cc(C)c1-c1cc(COc2cc3c(cn2)CC(C)C3)c(F)cc1F.

What is the InChIKey of 4-[4-[2,4-difluoro-5-[(6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]phenyl]-3,5-dimethylphenyl]-2-methylbutane-1,2-diol?

The InChIKey is CPFWYXOSLMLFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2NO3/c1-17-7-21-12-27(32-14-22(21)8-17)35-15-23-11-24(26(31)13-25(23)30)28-18(2)9-20(10-19(28)3)5-6-29(4,34)16-33/h9-14,17,33-34H,5-8,15-16H2,1-4H3.

What are the key properties of 4-[4-[2,4-difluoro-5-[(6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]phenyl]-3,5-dimethylphenyl]-2-methylbutane-1,2-diol?

4-[4-[2,4-difluoro-5-[(6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]phenyl]-3,5-dimethylphenyl]-2-methylbutane-1,2-diol has a molecular weight of 481.58 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2,4-difluoro-5-[(6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]phenyl]-3,5-dimethylphenyl]-2-methylbutane-1,2-diol is sourced from PubChem (CID 134387716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).