5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-ethyl-1H-pyrrolo[2,3-b]pyridine

C20H22F2N4O — CID 78318440

IUPAC5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-ethyl-1H-pyrrolo[2,3-b]pyridine
SMILESCCc1c[nH]c2ncc(-c3cc(C4CCOC4)n(C4CC(F)(F)C4)n3)cc12
InChIInChI=1S/C20H22F2N4O/c1-2-12-9-23-19-16(12)5-14(10-24-19)17-6-18(13-3-4-27-11-13)26(25-17)15-7-20(21,22)8-15/h5-6,9-10,13,15H,2-4,7-8,11H2,1H3,(H,23,24)
InChIKeyAKWNXCPYKGBXLR-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.46
Rot. Bonds4

About 5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-ethyl-1H-pyrrolo[2,3-b]pyridine

5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-ethyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 78318440) has the molecular formula C20H22F2N4O and a molecular weight of 372.42 g/mol. Its IUPAC name is 5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-ethyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-ethyl-1H-pyrrolo[2,3-b]pyridine
PubChem CID78318440
Molecular FormulaC20H22F2N4O
Molecular Weight372.42 g/mol
Exact Mass372.18
IUPAC Name5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-ethyl-1H-pyrrolo[2,3-b]pyridine
SMILESCCc1c[nH]c2ncc(-c3cc(C4CCOC4)n(C4CC(F)(F)C4)n3)cc12
InChIInChI=1S/C20H22F2N4O/c1-2-12-9-23-19-16(12)5-14(10-24-19)17-6-18(13-3-4-27-11-13)26(25-17)15-7-20(21,22)8-15/h5-6,9-10,13,15H,2-4,7-8,11H2,1H3,(H,23,24)
InChIKeyAKWNXCPYKGBXLR-UHFFFAOYSA-N
XLogP4.46
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-ethyl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-ethyl-1H-pyrrolo[2,3-b]pyridine (CID 78318440) is 5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-ethyl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-ethyl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-ethyl-1H-pyrrolo[2,3-b]pyridine is CCc1c[nH]c2ncc(-c3cc(C4CCOC4)n(C4CC(F)(F)C4)n3)cc12.
What is the InChIKey of 5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-ethyl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is AKWNXCPYKGBXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O/c1-2-12-9-23-19-16(12)5-14(10-24-19)17-6-18(13-3-4-27-11-13)26(25-17)15-7-20(21,22)8-15/h5-6,9-10,13,15H,2-4,7-8,11H2,1H3,(H,23,24).
What are the key properties of 5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-ethyl-1H-pyrrolo[2,3-b]pyridine?
5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-ethyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 372.42 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-ethyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 78318440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).