2-[4-[4-[4-(5-cyano-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]phenyl]cyclohexyl]acetic acid

C27H23FN4O2 — CID 56960802

IUPAC2-[4-[4-[4-(5-cyano-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]phenyl]cyclohexyl]acetic acid
SMILESN#Cc1ccc2[nH]c(-c3ccc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)cc3F)nc2n1
InChIInChI=1S/C27H23FN4O2/c28-23-14-20(9-11-22(23)26-31-24-12-10-21(15-29)30-27(24)32-26)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-25(33)34/h5-12,14,16-17H,1-4,13H2,(H,33,34)(H,30,31,32)
InChIKeyBIPWPUBSBBCFRU-UHFFFAOYSA-N
MW454.51 g/mol
LogP6.05
Rot. Bonds5

About 2-[4-[4-[4-(5-cyano-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[4-(5-cyano-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]phenyl]cyclohexyl]acetic acid (PubChem CID 56960802) has the molecular formula C27H23FN4O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-[4-[4-[4-(5-cyano-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-(5-cyano-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]phenyl]cyclohexyl]acetic acid
PubChem CID56960802
Molecular FormulaC27H23FN4O2
Molecular Weight454.51 g/mol
Exact Mass454.18
IUPAC Name2-[4-[4-[4-(5-cyano-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]phenyl]cyclohexyl]acetic acid
SMILESN#Cc1ccc2[nH]c(-c3ccc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)cc3F)nc2n1
InChIInChI=1S/C27H23FN4O2/c28-23-14-20(9-11-22(23)26-31-24-12-10-21(15-29)30-27(24)32-26)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-25(33)34/h5-12,14,16-17H,1-4,13H2,(H,33,34)(H,30,31,32)
InChIKeyBIPWPUBSBBCFRU-UHFFFAOYSA-N
XLogP6.05
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(5-cyano-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-(5-cyano-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]phenyl]cyclohexyl]acetic acid (CID 56960802) is 2-[4-[4-[4-(5-cyano-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-(5-cyano-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-(5-cyano-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]phenyl]cyclohexyl]acetic acid is N#Cc1ccc2[nH]c(-c3ccc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)cc3F)nc2n1.
What is the InChIKey of 2-[4-[4-[4-(5-cyano-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is BIPWPUBSBBCFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O2/c28-23-14-20(9-11-22(23)26-31-24-12-10-21(15-29)30-27(24)32-26)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-25(33)34/h5-12,14,16-17H,1-4,13H2,(H,33,34)(H,30,31,32).
What are the key properties of 2-[4-[4-[4-(5-cyano-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[4-(5-cyano-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 454.51 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(5-cyano-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 56960802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).