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

C20H14ClF3N4 — CID 155399921

IUPAC1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine
SMILESCC(F)(F)c1cc(-c2cnc3cnn(Cc4cncc(Cl)c4)c3c2)ccc1F
InChIInChI=1S/C20H14ClF3N4/c1-20(23,24)16-5-13(2-3-17(16)22)14-6-19-18(26-8-14)10-27-28(19)11-12-4-15(21)9-25-7-12/h2-10H,11H2,1H3
InChIKeyWXSZCJYPFSNVOI-UHFFFAOYSA-N
MW402.81 g/mol
LogP5.45
Rot. Bonds4

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

1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine (PubChem CID 155399921) has the molecular formula C20H14ClF3N4 and a molecular weight of 402.81 g/mol. Its IUPAC name is 1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine.

Molecular Properties

Compound Name1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine
PubChem CID155399921
Molecular FormulaC20H14ClF3N4
Molecular Weight402.81 g/mol
Exact Mass402.09
IUPAC Name1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine
SMILESCC(F)(F)c1cc(-c2cnc3cnn(Cc4cncc(Cl)c4)c3c2)ccc1F
InChIInChI=1S/C20H14ClF3N4/c1-20(23,24)16-5-13(2-3-17(16)22)14-6-19-18(26-8-14)10-27-28(19)11-12-4-15(21)9-25-7-12/h2-10H,11H2,1H3
InChIKeyWXSZCJYPFSNVOI-UHFFFAOYSA-N
XLogP5.45
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.81
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine?
The IUPAC name of 1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine (CID 155399921) is 1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine.
What is the SMILES notation for 1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine?
The canonical SMILES for 1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine is CC(F)(F)c1cc(-c2cnc3cnn(Cc4cncc(Cl)c4)c3c2)ccc1F.
What is the InChIKey of 1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine?
The InChIKey is WXSZCJYPFSNVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4/c1-20(23,24)16-5-13(2-3-17(16)22)14-6-19-18(26-8-14)10-27-28(19)11-12-4-15(21)9-25-7-12/h2-10H,11H2,1H3.
What are the key properties of 1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine?
1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine has a molecular weight of 402.81 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine is sourced from PubChem (CID 155399921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).