1-[5-chloro-2-(difluoromethoxy)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,5-b]pyridine

C20H13ClF2N6O — CID 170553728

IUPAC1-[5-chloro-2-(difluoromethoxy)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,5-b]pyridine
SMILESCc1nn(-c2cc(Cl)ccc2OC(F)F)c2cc(-c3cnn4cccnc34)cnc12
InChIInChI=1S/C20H13ClF2N6O/c1-11-18-16(29(27-11)15-8-13(21)3-4-17(15)30-20(22)23)7-12(9-25-18)14-10-26-28-6-2-5-24-19(14)28/h2-10,20H,1H3
InChIKeyYRTCMWDYRSBIMD-UHFFFAOYSA-N
MW426.81 g/mol
LogP4.69
Rot. Bonds4

About 1-[5-chloro-2-(difluoromethoxy)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,5-b]pyridine

1-[5-chloro-2-(difluoromethoxy)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,5-b]pyridine (PubChem CID 170553728) has the molecular formula C20H13ClF2N6O and a molecular weight of 426.81 g/mol. Its IUPAC name is 1-[5-chloro-2-(difluoromethoxy)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,5-b]pyridine.

Molecular Properties

Compound Name1-[5-chloro-2-(difluoromethoxy)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,5-b]pyridine
PubChem CID170553728
Molecular FormulaC20H13ClF2N6O
Molecular Weight426.81 g/mol
Exact Mass426.08
IUPAC Name1-[5-chloro-2-(difluoromethoxy)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,5-b]pyridine
SMILESCc1nn(-c2cc(Cl)ccc2OC(F)F)c2cc(-c3cnn4cccnc34)cnc12
InChIInChI=1S/C20H13ClF2N6O/c1-11-18-16(29(27-11)15-8-13(21)3-4-17(15)30-20(22)23)7-12(9-25-18)14-10-26-28-6-2-5-24-19(14)28/h2-10,20H,1H3
InChIKeyYRTCMWDYRSBIMD-UHFFFAOYSA-N
XLogP4.69
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.81
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(difluoromethoxy)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,5-b]pyridine?
The IUPAC name of 1-[5-chloro-2-(difluoromethoxy)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,5-b]pyridine (CID 170553728) is 1-[5-chloro-2-(difluoromethoxy)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,5-b]pyridine.
What is the SMILES notation for 1-[5-chloro-2-(difluoromethoxy)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,5-b]pyridine?
The canonical SMILES for 1-[5-chloro-2-(difluoromethoxy)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,5-b]pyridine is Cc1nn(-c2cc(Cl)ccc2OC(F)F)c2cc(-c3cnn4cccnc34)cnc12.
What is the InChIKey of 1-[5-chloro-2-(difluoromethoxy)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,5-b]pyridine?
The InChIKey is YRTCMWDYRSBIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N6O/c1-11-18-16(29(27-11)15-8-13(21)3-4-17(15)30-20(22)23)7-12(9-25-18)14-10-26-28-6-2-5-24-19(14)28/h2-10,20H,1H3.
What are the key properties of 1-[5-chloro-2-(difluoromethoxy)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,5-b]pyridine?
1-[5-chloro-2-(difluoromethoxy)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,5-b]pyridine has a molecular weight of 426.81 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(difluoromethoxy)phenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,5-b]pyridine is sourced from PubChem (CID 170553728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).