4-[[6-fluoro-5-[4-(4-hydroxy-3-methylcyclohexyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol

C29H35FN2O2 — CID 130181688

IUPAC4-[[6-fluoro-5-[4-(4-hydroxy-3-methylcyclohexyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol
SMILESCC1CC(c2ccc(-c3nc4cc(CC5CCC6C(O)CCC56)[nH]c4cc3F)cc2)CCC1O
InChIInChI=1S/C29H35FN2O2/c1-16-12-19(7-10-27(16)33)17-2-4-18(5-3-17)29-24(30)15-26-25(32-29)14-21(31-26)13-20-6-8-23-22(20)9-11-28(23)34/h2-5,14-16,19-20,22-23,27-28,31,33-34H,6-13H2,1H3
InChIKeyUTAZUCIXAXHRDE-UHFFFAOYSA-N
MW462.61 g/mol
LogP5.97
Rot. Bonds4

About 4-[[6-fluoro-5-[4-(4-hydroxy-3-methylcyclohexyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol

4-[[6-fluoro-5-[4-(4-hydroxy-3-methylcyclohexyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol (PubChem CID 130181688) has the molecular formula C29H35FN2O2 and a molecular weight of 462.61 g/mol. Its IUPAC name is 4-[[6-fluoro-5-[4-(4-hydroxy-3-methylcyclohexyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol.

Molecular Properties

Compound Name4-[[6-fluoro-5-[4-(4-hydroxy-3-methylcyclohexyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol
PubChem CID130181688
Molecular FormulaC29H35FN2O2
Molecular Weight462.61 g/mol
Exact Mass462.27
IUPAC Name4-[[6-fluoro-5-[4-(4-hydroxy-3-methylcyclohexyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol
SMILESCC1CC(c2ccc(-c3nc4cc(CC5CCC6C(O)CCC56)[nH]c4cc3F)cc2)CCC1O
InChIInChI=1S/C29H35FN2O2/c1-16-12-19(7-10-27(16)33)17-2-4-18(5-3-17)29-24(30)15-26-25(32-29)14-21(31-26)13-20-6-8-23-22(20)9-11-28(23)34/h2-5,14-16,19-20,22-23,27-28,31,33-34H,6-13H2,1H3
InChIKeyUTAZUCIXAXHRDE-UHFFFAOYSA-N
XLogP5.97
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[6-fluoro-5-[4-(4-hydroxy-3-methylcyclohexyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol with MolForge

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Related Compounds

(3S,3aR,6R,6aR)-3-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 90435051
(3R,3aR,6R,6aR)-3-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 90435081
3-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 123776104
5-(4-cyclohexylphenyl)-6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine
CID 130181439
4-[[4-[6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]methyl]aniline
CID 130181575
5-(3-ethyl-4-propan-2-ylphenyl)-6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine
CID 130181592
4-[[5-[4-(4-amino-3-methylphenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol
CID 130181623
2-[(3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-6-fluoro-5-[4-(3-methylbutyl)phenyl]-1H-pyrrolo[3,2-b]pyridine
CID 130181625
4-[3-ethyl-4-[6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]aniline
CID 130181654
4-[[6-fluoro-5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol
CID 130181660
4-[4-[6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]aniline
CID 130181745
5-[4-(cyclohexen-1-yl)phenyl]-6-fluoro-2-[(6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl)methyl]-1H-pyrrolo[3,2-b]pyridine
CID 130181747

Frequently Asked Questions

What is the IUPAC name of 4-[[6-fluoro-5-[4-(4-hydroxy-3-methylcyclohexyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol?
The IUPAC name of 4-[[6-fluoro-5-[4-(4-hydroxy-3-methylcyclohexyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol (CID 130181688) is 4-[[6-fluoro-5-[4-(4-hydroxy-3-methylcyclohexyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol.
What is the SMILES notation for 4-[[6-fluoro-5-[4-(4-hydroxy-3-methylcyclohexyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol?
The canonical SMILES for 4-[[6-fluoro-5-[4-(4-hydroxy-3-methylcyclohexyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol is CC1CC(c2ccc(-c3nc4cc(CC5CCC6C(O)CCC56)[nH]c4cc3F)cc2)CCC1O.
What is the InChIKey of 4-[[6-fluoro-5-[4-(4-hydroxy-3-methylcyclohexyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol?
The InChIKey is UTAZUCIXAXHRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O2/c1-16-12-19(7-10-27(16)33)17-2-4-18(5-3-17)29-24(30)15-26-25(32-29)14-21(31-26)13-20-6-8-23-22(20)9-11-28(23)34/h2-5,14-16,19-20,22-23,27-28,31,33-34H,6-13H2,1H3.
What are the key properties of 4-[[6-fluoro-5-[4-(4-hydroxy-3-methylcyclohexyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol?
4-[[6-fluoro-5-[4-(4-hydroxy-3-methylcyclohexyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol has a molecular weight of 462.61 g/mol, XLogP of 5.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-fluoro-5-[4-(4-hydroxy-3-methylcyclohexyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol is sourced from PubChem (CID 130181688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).