2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-thiophen-2-ylethanone

C19H12F3N3OS — CID 155386162

IUPAC2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-thiophen-2-ylethanone
SMILESO=C(Cn1ncc2ncc(-c3ccc(F)c(C(F)F)c3)cc21)c1cccs1
InChIInChI=1S/C19H12F3N3OS/c20-14-4-3-11(6-13(14)19(21)22)12-7-16-15(23-8-12)9-24-25(16)10-17(26)18-2-1-5-27-18/h1-9,19H,10H2
InChIKeyZMMBKVDEBOKZNM-UHFFFAOYSA-N
MW387.39 g/mol
LogP5.12
Rot. Bonds5

About 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-thiophen-2-ylethanone

2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-thiophen-2-ylethanone (PubChem CID 155386162) has the molecular formula C19H12F3N3OS and a molecular weight of 387.39 g/mol. Its IUPAC name is 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-thiophen-2-ylethanone
PubChem CID155386162
Molecular FormulaC19H12F3N3OS
Molecular Weight387.39 g/mol
Exact Mass387.07
IUPAC Name2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-thiophen-2-ylethanone
SMILESO=C(Cn1ncc2ncc(-c3ccc(F)c(C(F)F)c3)cc21)c1cccs1
InChIInChI=1S/C19H12F3N3OS/c20-14-4-3-11(6-13(14)19(21)22)12-7-16-15(23-8-12)9-24-25(16)10-17(26)18-2-1-5-27-18/h1-9,19H,10H2
InChIKeyZMMBKVDEBOKZNM-UHFFFAOYSA-N
XLogP5.12
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.39
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-thiophen-2-ylethanone (CID 155386162) is 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-thiophen-2-ylethanone is O=C(Cn1ncc2ncc(-c3ccc(F)c(C(F)F)c3)cc21)c1cccs1.
What is the InChIKey of 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-thiophen-2-ylethanone?
The InChIKey is ZMMBKVDEBOKZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3OS/c20-14-4-3-11(6-13(14)19(21)22)12-7-16-15(23-8-12)9-24-25(16)10-17(26)18-2-1-5-27-18/h1-9,19H,10H2.
What are the key properties of 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-thiophen-2-ylethanone?
2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-thiophen-2-ylethanone has a molecular weight of 387.39 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 155386162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).