4-[4-[6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-amine

C28H32FN3O — CID 130181800

IUPAC4-[4-[6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-amine
SMILESCC1CCC2C(Cc3cc4nc(-c5ccc(C6=CCC(N)CC6)cc5)c(F)cc4[nH]3)COC12
InChIInChI=1S/C28H32FN3O/c1-16-2-11-23-20(15-33-28(16)23)12-22-13-25-26(31-22)14-24(29)27(32-25)19-5-3-17(4-6-19)18-7-9-21(30)10-8-18/h3-7,13-14,16,20-21,23,28,31H,2,8-12,15,30H2,1H3
InChIKeyASKQAYUVBHBEJP-UHFFFAOYSA-N
MW445.58 g/mol
LogP5.87
Rot. Bonds4

About 4-[4-[6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-amine

4-[4-[6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-amine (PubChem CID 130181800) has the molecular formula C28H32FN3O and a molecular weight of 445.58 g/mol. Its IUPAC name is 4-[4-[6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-amine.

Molecular Properties

Compound Name4-[4-[6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-amine
PubChem CID130181800
Molecular FormulaC28H32FN3O
Molecular Weight445.58 g/mol
Exact Mass445.25
IUPAC Name4-[4-[6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-amine
SMILESCC1CCC2C(Cc3cc4nc(-c5ccc(C6=CCC(N)CC6)cc5)c(F)cc4[nH]3)COC12
InChIInChI=1S/C28H32FN3O/c1-16-2-11-23-20(15-33-28(16)23)12-22-13-25-26(31-22)14-24(29)27(32-25)19-5-3-17(4-6-19)18-7-9-21(30)10-8-18/h3-7,13-14,16,20-21,23,28,31H,2,8-12,15,30H2,1H3
InChIKeyASKQAYUVBHBEJP-UHFFFAOYSA-N
XLogP5.87
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[4-[6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-amine?
The IUPAC name of 4-[4-[6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-amine (CID 130181800) is 4-[4-[6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-amine.
What is the SMILES notation for 4-[4-[6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-amine?
The canonical SMILES for 4-[4-[6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-amine is CC1CCC2C(Cc3cc4nc(-c5ccc(C6=CCC(N)CC6)cc5)c(F)cc4[nH]3)COC12.
What is the InChIKey of 4-[4-[6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-amine?
The InChIKey is ASKQAYUVBHBEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O/c1-16-2-11-23-20(15-33-28(16)23)12-22-13-25-26(31-22)14-24(29)27(32-25)19-5-3-17(4-6-19)18-7-9-21(30)10-8-18/h3-7,13-14,16,20-21,23,28,31H,2,8-12,15,30H2,1H3.
What are the key properties of 4-[4-[6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-amine?
4-[4-[6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-amine has a molecular weight of 445.58 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-amine is sourced from PubChem (CID 130181800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).