4-[3-fluoro-4-[6-fluoro-2-[1-(3-hydroxy-2,2-dimethylpropanoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid

C29H32F2N4O5 — CID 90160454

IUPAC4-[3-fluoro-4-[6-fluoro-2-[1-(3-hydroxy-2,2-dimethylpropanoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)(CO)C(=O)N1CCC(Oc2nc3nc(-c4ccc(C5=CCC(C(=O)O)CC5)cc4F)c(F)cc3[nH]2)CC1
InChIInChI=1S/C29H32F2N4O5/c1-29(2,15-36)27(39)35-11-9-19(10-12-35)40-28-32-23-14-22(31)24(33-25(23)34-28)20-8-7-18(13-21(20)30)16-3-5-17(6-4-16)26(37)38/h3,7-8,13-14,17,19,36H,4-6,9-12,15H2,1-2H3,(H,37,38)(H,32,33,34)
InChIKeyZRLBIMREXWPURN-UHFFFAOYSA-N
MW554.59 g/mol
LogP4.56
Rot. Bonds7

About 4-[3-fluoro-4-[6-fluoro-2-[1-(3-hydroxy-2,2-dimethylpropanoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid

4-[3-fluoro-4-[6-fluoro-2-[1-(3-hydroxy-2,2-dimethylpropanoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 90160454) has the molecular formula C29H32F2N4O5 and a molecular weight of 554.59 g/mol. Its IUPAC name is 4-[3-fluoro-4-[6-fluoro-2-[1-(3-hydroxy-2,2-dimethylpropanoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-fluoro-4-[6-fluoro-2-[1-(3-hydroxy-2,2-dimethylpropanoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID90160454
Molecular FormulaC29H32F2N4O5
Molecular Weight554.59 g/mol
Exact Mass554.23
IUPAC Name4-[3-fluoro-4-[6-fluoro-2-[1-(3-hydroxy-2,2-dimethylpropanoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)(CO)C(=O)N1CCC(Oc2nc3nc(-c4ccc(C5=CCC(C(=O)O)CC5)cc4F)c(F)cc3[nH]2)CC1
InChIInChI=1S/C29H32F2N4O5/c1-29(2,15-36)27(39)35-11-9-19(10-12-35)40-28-32-23-14-22(31)24(33-25(23)34-28)20-8-7-18(13-21(20)30)16-3-5-17(6-4-16)26(37)38/h3,7-8,13-14,17,19,36H,4-6,9-12,15H2,1-2H3,(H,37,38)(H,32,33,34)
InChIKeyZRLBIMREXWPURN-UHFFFAOYSA-N
XLogP4.56
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[3-fluoro-4-[6-fluoro-2-[1-(3-hydroxy-2,2-dimethylpropanoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[6-fluoro-2-[1-(3-hydroxy-2,2-dimethylpropanoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[3-fluoro-4-[6-fluoro-2-[1-(3-hydroxy-2,2-dimethylpropanoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid (CID 90160454) is 4-[3-fluoro-4-[6-fluoro-2-[1-(3-hydroxy-2,2-dimethylpropanoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[3-fluoro-4-[6-fluoro-2-[1-(3-hydroxy-2,2-dimethylpropanoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[3-fluoro-4-[6-fluoro-2-[1-(3-hydroxy-2,2-dimethylpropanoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid is CC(C)(CO)C(=O)N1CCC(Oc2nc3nc(-c4ccc(C5=CCC(C(=O)O)CC5)cc4F)c(F)cc3[nH]2)CC1.
What is the InChIKey of 4-[3-fluoro-4-[6-fluoro-2-[1-(3-hydroxy-2,2-dimethylpropanoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZRLBIMREXWPURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N4O5/c1-29(2,15-36)27(39)35-11-9-19(10-12-35)40-28-32-23-14-22(31)24(33-25(23)34-28)20-8-7-18(13-21(20)30)16-3-5-17(6-4-16)26(37)38/h3,7-8,13-14,17,19,36H,4-6,9-12,15H2,1-2H3,(H,37,38)(H,32,33,34).
What are the key properties of 4-[3-fluoro-4-[6-fluoro-2-[1-(3-hydroxy-2,2-dimethylpropanoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid?
4-[3-fluoro-4-[6-fluoro-2-[1-(3-hydroxy-2,2-dimethylpropanoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 554.59 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[6-fluoro-2-[1-(3-hydroxy-2,2-dimethylpropanoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 90160454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).