2-[4-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid

C28H30ClFN2O4 — CID 118908826

IUPAC2-[4-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1(F)CCC(Oc2cc3nc(-c4ccc(C5=CCOCC5)cc4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C28H30ClFN2O4/c1-27(2,26(33)34)28(30)11-7-20(8-12-28)36-24-16-23-22(31-24)15-21(29)25(32-23)19-5-3-17(4-6-19)18-9-13-35-14-10-18/h3-6,9,15-16,20,31H,7-8,10-14H2,1-2H3,(H,33,34)
InChIKeyNVNXYLVCOBHYQI-UHFFFAOYSA-N
MW513.01 g/mol
LogP6.83
Rot. Bonds6

About 2-[4-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid

2-[4-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid (PubChem CID 118908826) has the molecular formula C28H30ClFN2O4 and a molecular weight of 513.01 g/mol. Its IUPAC name is 2-[4-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid
PubChem CID118908826
Molecular FormulaC28H30ClFN2O4
Molecular Weight513.01 g/mol
Exact Mass512.19
IUPAC Name2-[4-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1(F)CCC(Oc2cc3nc(-c4ccc(C5=CCOCC5)cc4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C28H30ClFN2O4/c1-27(2,26(33)34)28(30)11-7-20(8-12-28)36-24-16-23-22(31-24)15-21(29)25(32-23)19-5-3-17(4-6-19)18-9-13-35-14-10-18/h3-6,9,15-16,20,31H,7-8,10-14H2,1-2H3,(H,33,34)
InChIKeyNVNXYLVCOBHYQI-UHFFFAOYSA-N
XLogP6.83
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.01
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid with MolForge

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Related Compounds

5-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid
CID 90435049
(3R,3aR,6R,6aR)-6-[[6-chloro-3-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90435170
(3R,3aR,6R,6aR)-6-((5-([1,1'-biphenyl]-4-yl)-6-chloro-3-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-vl)oxy)hexahydrofuro[3,2-b]furan-3-ol
CID 118623036
2-[4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid
CID 118908501
2-[4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid
CID 118908507
4-[4-[3,6-dichloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid
CID 118908628
4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid
CID 118908644
2-[4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid
CID 118908721
2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid
CID 118908771
2-[4-[[6-chloro-5-[2,6-difluoro-4-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid
CID 118908899
4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid
CID 118908900
2-[4-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid
CID 118908951

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid (CID 118908826) is 2-[4-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1(F)CCC(Oc2cc3nc(-c4ccc(C5=CCOCC5)cc4)c(Cl)cc3[nH]2)CC1.
What is the InChIKey of 2-[4-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid?
The InChIKey is NVNXYLVCOBHYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN2O4/c1-27(2,26(33)34)28(30)11-7-20(8-12-28)36-24-16-23-22(31-24)15-21(29)25(32-23)19-5-3-17(4-6-19)18-9-13-35-14-10-18/h3-6,9,15-16,20,31H,7-8,10-14H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid?
2-[4-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid has a molecular weight of 513.01 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid is sourced from PubChem (CID 118908826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).