XBKQUOGPPHJORI-UHFFFAOYSA-N

Name: XBKQUOGPPHJORI-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₈H₁₂ClF₂N₅O — CID 155399971

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 XBKQUOGPPHJORI-UHFFFAOYSA-N

XBKQUOGPPHJORI-UHFFFAOYSA-N (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 Name	XBKQUOGPPHJORI-UHFFFAOYSA-N
PubChem CID	155399971
Molecular Formula	C₁₈H₁₂ClF₂N₅O
Molecular Weight	387.78 g/mol
Exact Mass	387.07
IUPAC Name	6-[4-chloro-3-(difluoromethoxy)phenyl]-1-(pyrimidin-5-ylmethyl)pyrazolo[4,5-b]pyridine
SMILES	FC(F)Oc1cc(-c2cnc3cnn(Cc4cncnc4)c3c2)ccc1Cl
InChI	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
InChIKey	XBKQUOGPPHJORI-UHFFFAOYSA-N
XLogP	4.19
TPSA	65.72 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.78
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of XBKQUOGPPHJORI-UHFFFAOYSA-N?

The IUPAC name of XBKQUOGPPHJORI-UHFFFAOYSA-N (CID 155399971) is 6-[4-chloro-3-(difluoromethoxy)phenyl]-1-(pyrimidin-5-ylmethyl)pyrazolo[4,5-b]pyridine.

What is the SMILES notation for XBKQUOGPPHJORI-UHFFFAOYSA-N?

The canonical SMILES for XBKQUOGPPHJORI-UHFFFAOYSA-N is FC(F)Oc1cc(-c2cnc3cnn(Cc4cncnc4)c3c2)ccc1Cl.

What is the InChIKey of XBKQUOGPPHJORI-UHFFFAOYSA-N?

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 XBKQUOGPPHJORI-UHFFFAOYSA-N?

XBKQUOGPPHJORI-UHFFFAOYSA-N 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 XBKQUOGPPHJORI-UHFFFAOYSA-N is sourced from PubChem (CID 155399971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 155399971 — identifiers, structure, computed properties (public domain)

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