3-[5-[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]pyrimidin-2-yl]oxycyclobutane-1-carboxylic acid

C21H15ClFN5O3 — CID 71572600

IUPAC3-[5-[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]pyrimidin-2-yl]oxycyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Oc2ncc(-c3ccc(-c4nc5ncc(Cl)cc5[nH]4)c(F)c3)cn2)C1
InChIInChI=1S/C21H15ClFN5O3/c22-13-6-17-19(24-9-13)28-18(27-17)15-2-1-10(5-16(15)23)12-7-25-21(26-8-12)31-14-3-11(4-14)20(29)30/h1-2,5-9,11,14H,3-4H2,(H,29,30)(H,24,27,28)
InChIKeyUYRKCOTUYPYOFZ-UHFFFAOYSA-N
MW439.83 g/mol
LogP4.12
Rot. Bonds5

About 3-[5-[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]pyrimidin-2-yl]oxycyclobutane-1-carboxylic acid

3-[5-[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]pyrimidin-2-yl]oxycyclobutane-1-carboxylic acid (PubChem CID 71572600) has the molecular formula C21H15ClFN5O3 and a molecular weight of 439.83 g/mol. Its IUPAC name is 3-[5-[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]pyrimidin-2-yl]oxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]pyrimidin-2-yl]oxycyclobutane-1-carboxylic acid
PubChem CID71572600
Molecular FormulaC21H15ClFN5O3
Molecular Weight439.83 g/mol
Exact Mass439.08
IUPAC Name3-[5-[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]pyrimidin-2-yl]oxycyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Oc2ncc(-c3ccc(-c4nc5ncc(Cl)cc5[nH]4)c(F)c3)cn2)C1
InChIInChI=1S/C21H15ClFN5O3/c22-13-6-17-19(24-9-13)28-18(27-17)15-2-1-10(5-16(15)23)12-7-25-21(26-8-12)31-14-3-11(4-14)20(29)30/h1-2,5-9,11,14H,3-4H2,(H,29,30)(H,24,27,28)
InChIKeyUYRKCOTUYPYOFZ-UHFFFAOYSA-N
XLogP4.12
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.83
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]pyrimidin-2-yl]oxycyclobutane-1-carboxylic acid?
The IUPAC name of 3-[5-[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]pyrimidin-2-yl]oxycyclobutane-1-carboxylic acid (CID 71572600) is 3-[5-[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]pyrimidin-2-yl]oxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[5-[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]pyrimidin-2-yl]oxycyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[5-[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]pyrimidin-2-yl]oxycyclobutane-1-carboxylic acid is O=C(O)C1CC(Oc2ncc(-c3ccc(-c4nc5ncc(Cl)cc5[nH]4)c(F)c3)cn2)C1.
What is the InChIKey of 3-[5-[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]pyrimidin-2-yl]oxycyclobutane-1-carboxylic acid?
The InChIKey is UYRKCOTUYPYOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN5O3/c22-13-6-17-19(24-9-13)28-18(27-17)15-2-1-10(5-16(15)23)12-7-25-21(26-8-12)31-14-3-11(4-14)20(29)30/h1-2,5-9,11,14H,3-4H2,(H,29,30)(H,24,27,28).
What are the key properties of 3-[5-[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]pyrimidin-2-yl]oxycyclobutane-1-carboxylic acid?
3-[5-[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]pyrimidin-2-yl]oxycyclobutane-1-carboxylic acid has a molecular weight of 439.83 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]pyrimidin-2-yl]oxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 71572600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).