6-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-methoxy-3-pyridinyl)methyl]pyrazolo[4,5-b]pyridine

C21H17F3N4O — CID 155388983

IUPAC6-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-methoxy-3-pyridinyl)methyl]pyrazolo[4,5-b]pyridine
SMILESCOc1cncc(Cn2ncc3ncc(-c4ccc(F)c(C(C)(F)F)c4)cc32)c1
InChIInChI=1S/C21H17F3N4O/c1-21(23,24)17-6-14(3-4-18(17)22)15-7-20-19(26-9-15)11-27-28(20)12-13-5-16(29-2)10-25-8-13/h3-11H,12H2,1-2H3
InChIKeyZVOQSNNBDMDQEC-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.80
Rot. Bonds5

About 6-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-methoxy-3-pyridinyl)methyl]pyrazolo[4,5-b]pyridine

6-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-methoxy-3-pyridinyl)methyl]pyrazolo[4,5-b]pyridine (PubChem CID 155388983) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is 6-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-methoxy-3-pyridinyl)methyl]pyrazolo[4,5-b]pyridine.

Molecular Properties

Compound Name6-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-methoxy-3-pyridinyl)methyl]pyrazolo[4,5-b]pyridine
PubChem CID155388983
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name6-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-methoxy-3-pyridinyl)methyl]pyrazolo[4,5-b]pyridine
SMILESCOc1cncc(Cn2ncc3ncc(-c4ccc(F)c(C(C)(F)F)c4)cc32)c1
InChIInChI=1S/C21H17F3N4O/c1-21(23,24)17-6-14(3-4-18(17)22)15-7-20-19(26-9-15)11-27-28(20)12-13-5-16(29-2)10-25-8-13/h3-11H,12H2,1-2H3
InChIKeyZVOQSNNBDMDQEC-UHFFFAOYSA-N
XLogP4.80
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-methoxy-3-pyridinyl)methyl]pyrazolo[4,5-b]pyridine?
The IUPAC name of 6-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-methoxy-3-pyridinyl)methyl]pyrazolo[4,5-b]pyridine (CID 155388983) is 6-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-methoxy-3-pyridinyl)methyl]pyrazolo[4,5-b]pyridine.
What is the SMILES notation for 6-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-methoxy-3-pyridinyl)methyl]pyrazolo[4,5-b]pyridine?
The canonical SMILES for 6-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-methoxy-3-pyridinyl)methyl]pyrazolo[4,5-b]pyridine is COc1cncc(Cn2ncc3ncc(-c4ccc(F)c(C(C)(F)F)c4)cc32)c1.
What is the InChIKey of 6-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-methoxy-3-pyridinyl)methyl]pyrazolo[4,5-b]pyridine?
The InChIKey is ZVOQSNNBDMDQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c1-21(23,24)17-6-14(3-4-18(17)22)15-7-20-19(26-9-15)11-27-28(20)12-13-5-16(29-2)10-25-8-13/h3-11H,12H2,1-2H3.
What are the key properties of 6-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-methoxy-3-pyridinyl)methyl]pyrazolo[4,5-b]pyridine?
6-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-methoxy-3-pyridinyl)methyl]pyrazolo[4,5-b]pyridine has a molecular weight of 398.39 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-methoxy-3-pyridinyl)methyl]pyrazolo[4,5-b]pyridine is sourced from PubChem (CID 155388983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).