5-[2,6-difluoro-4-(4-methylsulfanylbutyl)phenyl]-6-fluoro-2-[(3-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl)methyl]-1H-pyrrolo[3,2-b]pyridine

C27H31F3N2OS — CID 130181508

IUPAC5-[2,6-difluoro-4-(4-methylsulfanylbutyl)phenyl]-6-fluoro-2-[(3-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl)methyl]-1H-pyrrolo[3,2-b]pyridine
SMILESCSCCCCc1cc(F)c(-c2nc3cc(CC4CCC5C(C)COC45)[nH]c3cc2F)c(F)c1
InChIInChI=1S/C27H31F3N2OS/c1-15-14-33-27-17(6-7-19(15)27)11-18-12-23-24(31-18)13-22(30)26(32-23)25-20(28)9-16(10-21(25)29)5-3-4-8-34-2/h9-10,12-13,15,17,19,27,31H,3-8,11,14H2,1-2H3
InChIKeyBUUNMEJHKQSXCJ-UHFFFAOYSA-N
MW488.62 g/mol
LogP6.94
Rot. Bonds8

About 5-[2,6-difluoro-4-(4-methylsulfanylbutyl)phenyl]-6-fluoro-2-[(3-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl)methyl]-1H-pyrrolo[3,2-b]pyridine

5-[2,6-difluoro-4-(4-methylsulfanylbutyl)phenyl]-6-fluoro-2-[(3-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl)methyl]-1H-pyrrolo[3,2-b]pyridine (PubChem CID 130181508) has the molecular formula C27H31F3N2OS and a molecular weight of 488.62 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(4-methylsulfanylbutyl)phenyl]-6-fluoro-2-[(3-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl)methyl]-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(4-methylsulfanylbutyl)phenyl]-6-fluoro-2-[(3-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl)methyl]-1H-pyrrolo[3,2-b]pyridine
PubChem CID130181508
Molecular FormulaC27H31F3N2OS
Molecular Weight488.62 g/mol
Exact Mass488.21
IUPAC Name5-[2,6-difluoro-4-(4-methylsulfanylbutyl)phenyl]-6-fluoro-2-[(3-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl)methyl]-1H-pyrrolo[3,2-b]pyridine
SMILESCSCCCCc1cc(F)c(-c2nc3cc(CC4CCC5C(C)COC45)[nH]c3cc2F)c(F)c1
InChIInChI=1S/C27H31F3N2OS/c1-15-14-33-27-17(6-7-19(15)27)11-18-12-23-24(31-18)13-22(30)26(32-23)25-20(28)9-16(10-21(25)29)5-3-4-8-34-2/h9-10,12-13,15,17,19,27,31H,3-8,11,14H2,1-2H3
InChIKeyBUUNMEJHKQSXCJ-UHFFFAOYSA-N
XLogP6.94
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(4-methylsulfanylbutyl)phenyl]-6-fluoro-2-[(3-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl)methyl]-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 5-[2,6-difluoro-4-(4-methylsulfanylbutyl)phenyl]-6-fluoro-2-[(3-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl)methyl]-1H-pyrrolo[3,2-b]pyridine (CID 130181508) is 5-[2,6-difluoro-4-(4-methylsulfanylbutyl)phenyl]-6-fluoro-2-[(3-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl)methyl]-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 5-[2,6-difluoro-4-(4-methylsulfanylbutyl)phenyl]-6-fluoro-2-[(3-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl)methyl]-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 5-[2,6-difluoro-4-(4-methylsulfanylbutyl)phenyl]-6-fluoro-2-[(3-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl)methyl]-1H-pyrrolo[3,2-b]pyridine is CSCCCCc1cc(F)c(-c2nc3cc(CC4CCC5C(C)COC45)[nH]c3cc2F)c(F)c1.
What is the InChIKey of 5-[2,6-difluoro-4-(4-methylsulfanylbutyl)phenyl]-6-fluoro-2-[(3-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl)methyl]-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is BUUNMEJHKQSXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2OS/c1-15-14-33-27-17(6-7-19(15)27)11-18-12-23-24(31-18)13-22(30)26(32-23)25-20(28)9-16(10-21(25)29)5-3-4-8-34-2/h9-10,12-13,15,17,19,27,31H,3-8,11,14H2,1-2H3.
What are the key properties of 5-[2,6-difluoro-4-(4-methylsulfanylbutyl)phenyl]-6-fluoro-2-[(3-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl)methyl]-1H-pyrrolo[3,2-b]pyridine?
5-[2,6-difluoro-4-(4-methylsulfanylbutyl)phenyl]-6-fluoro-2-[(3-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl)methyl]-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 488.62 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-(4-methylsulfanylbutyl)phenyl]-6-fluoro-2-[(3-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl)methyl]-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 130181508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).