6-[4-chloro-3-(difluoromethoxy)phenyl]-1-(pyrimidin-5-ylmethyl)pyrazolo[4,5-b]pyridine

C18H12ClF2N5O — CID 155399971

IUPAC6-[4-chloro-3-(difluoromethoxy)phenyl]-1-(pyrimidin-5-ylmethyl)pyrazolo[4,5-b]pyridine
SMILESFC(F)Oc1cc(-c2cnc3cnn(Cc4cncnc4)c3c2)ccc1Cl
InChIInChI=1S/C18H12ClF2N5O/c19-14-2-1-12(4-17(14)27-18(20)21)13-3-16-15(24-7-13)8-25-26(16)9-11-5-22-10-23-6-11/h1-8,10,18H,9H2
InChIKeyXBKQUOGPPHJORI-UHFFFAOYSA-N
MW387.78 g/mol
LogP4.19
Rot. Bonds5

About 6-[4-chloro-3-(difluoromethoxy)phenyl]-1-(pyrimidin-5-ylmethyl)pyrazolo[4,5-b]pyridine

6-[4-chloro-3-(difluoromethoxy)phenyl]-1-(pyrimidin-5-ylmethyl)pyrazolo[4,5-b]pyridine (PubChem CID 155399971) has the molecular formula C18H12ClF2N5O and a molecular weight of 387.78 g/mol. Its IUPAC name is 6-[4-chloro-3-(difluoromethoxy)phenyl]-1-(pyrimidin-5-ylmethyl)pyrazolo[4,5-b]pyridine.

Molecular Properties

Compound Name6-[4-chloro-3-(difluoromethoxy)phenyl]-1-(pyrimidin-5-ylmethyl)pyrazolo[4,5-b]pyridine
PubChem CID155399971
Molecular FormulaC18H12ClF2N5O
Molecular Weight387.78 g/mol
Exact Mass387.07
IUPAC Name6-[4-chloro-3-(difluoromethoxy)phenyl]-1-(pyrimidin-5-ylmethyl)pyrazolo[4,5-b]pyridine
SMILESFC(F)Oc1cc(-c2cnc3cnn(Cc4cncnc4)c3c2)ccc1Cl
InChIInChI=1S/C18H12ClF2N5O/c19-14-2-1-12(4-17(14)27-18(20)21)13-3-16-15(24-7-13)8-25-26(16)9-11-5-22-10-23-6-11/h1-8,10,18H,9H2
InChIKeyXBKQUOGPPHJORI-UHFFFAOYSA-N
XLogP4.19
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-3-(difluoromethoxy)phenyl]-1-(pyrimidin-5-ylmethyl)pyrazolo[4,5-b]pyridine?
The IUPAC name of 6-[4-chloro-3-(difluoromethoxy)phenyl]-1-(pyrimidin-5-ylmethyl)pyrazolo[4,5-b]pyridine (CID 155399971) is 6-[4-chloro-3-(difluoromethoxy)phenyl]-1-(pyrimidin-5-ylmethyl)pyrazolo[4,5-b]pyridine.
What is the SMILES notation for 6-[4-chloro-3-(difluoromethoxy)phenyl]-1-(pyrimidin-5-ylmethyl)pyrazolo[4,5-b]pyridine?
The canonical SMILES for 6-[4-chloro-3-(difluoromethoxy)phenyl]-1-(pyrimidin-5-ylmethyl)pyrazolo[4,5-b]pyridine is FC(F)Oc1cc(-c2cnc3cnn(Cc4cncnc4)c3c2)ccc1Cl.
What is the InChIKey of 6-[4-chloro-3-(difluoromethoxy)phenyl]-1-(pyrimidin-5-ylmethyl)pyrazolo[4,5-b]pyridine?
The InChIKey is XBKQUOGPPHJORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N5O/c19-14-2-1-12(4-17(14)27-18(20)21)13-3-16-15(24-7-13)8-25-26(16)9-11-5-22-10-23-6-11/h1-8,10,18H,9H2.
What are the key properties of 6-[4-chloro-3-(difluoromethoxy)phenyl]-1-(pyrimidin-5-ylmethyl)pyrazolo[4,5-b]pyridine?
6-[4-chloro-3-(difluoromethoxy)phenyl]-1-(pyrimidin-5-ylmethyl)pyrazolo[4,5-b]pyridine has a molecular weight of 387.78 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-3-(difluoromethoxy)phenyl]-1-(pyrimidin-5-ylmethyl)pyrazolo[4,5-b]pyridine is sourced from PubChem (CID 155399971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).