2-[(4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine

C31H35F3N2OS — CID 130181594

IUPAC2-[(4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine
SMILESCSC1C=CC(c2ccc(-c3nc4cc(CC5COC6C(C)CC(C)C56)[nH]c4cc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C31H35F3N2OS/c1-17-12-18(2)30-28(17)22(16-37-30)13-23-14-26-27(35-23)15-25(31(32,33)34)29(36-26)21-6-4-19(5-7-21)20-8-10-24(38-3)11-9-20/h4-8,10,14-15,17-18,20,22,24,28,30,35H,9,11-13,16H2,1-3H3
InChIKeyFFOOJOQXYCXCDX-UHFFFAOYSA-N
MW540.70 g/mol
LogP8.26
Rot. Bonds5

About 2-[(4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine

2-[(4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine (PubChem CID 130181594) has the molecular formula C31H35F3N2OS and a molecular weight of 540.70 g/mol. Its IUPAC name is 2-[(4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name2-[(4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine
PubChem CID130181594
Molecular FormulaC31H35F3N2OS
Molecular Weight540.70 g/mol
Exact Mass540.24
IUPAC Name2-[(4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine
SMILESCSC1C=CC(c2ccc(-c3nc4cc(CC5COC6C(C)CC(C)C56)[nH]c4cc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C31H35F3N2OS/c1-17-12-18(2)30-28(17)22(16-37-30)13-23-14-26-27(35-23)15-25(31(32,33)34)29(36-26)21-6-4-19(5-7-21)20-8-10-24(38-3)11-9-20/h4-8,10,14-15,17-18,20,22,24,28,30,35H,9,11-13,16H2,1-3H3
InChIKeyFFOOJOQXYCXCDX-UHFFFAOYSA-N
XLogP8.26
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 2-[(4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine (CID 130181594) is 2-[(4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 2-[(4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 2-[(4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine is CSC1C=CC(c2ccc(-c3nc4cc(CC5COC6C(C)CC(C)C56)[nH]c4cc3C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[(4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is FFOOJOQXYCXCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N2OS/c1-17-12-18(2)30-28(17)22(16-37-30)13-23-14-26-27(35-23)15-25(31(32,33)34)29(36-26)21-6-4-19(5-7-21)20-8-10-24(38-3)11-9-20/h4-8,10,14-15,17-18,20,22,24,28,30,35H,9,11-13,16H2,1-3H3.
What are the key properties of 2-[(4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine?
2-[(4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 540.70 g/mol, XLogP of 8.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-5-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 130181594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).