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

C19H20F2N4O — CID 78318498

IUPAC5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine
SMILESCc1c[nH]c2ncc(-c3cc(C4CCOC4)n(C4CC(F)(F)C4)n3)cc12
InChIInChI=1S/C19H20F2N4O/c1-11-8-22-18-15(11)4-13(9-23-18)16-5-17(12-2-3-26-10-12)25(24-16)14-6-19(20,21)7-14/h4-5,8-9,12,14H,2-3,6-7,10H2,1H3,(H,22,23)
InChIKeyXVGWBGGKZXZSDF-UHFFFAOYSA-N
MW358.39 g/mol
LogP4.21
Rot. Bonds3

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

5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 78318498) has the molecular formula C19H20F2N4O and a molecular weight of 358.39 g/mol. Its IUPAC name is 5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine
PubChem CID78318498
Molecular FormulaC19H20F2N4O
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Name5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine
SMILESCc1c[nH]c2ncc(-c3cc(C4CCOC4)n(C4CC(F)(F)C4)n3)cc12
InChIInChI=1S/C19H20F2N4O/c1-11-8-22-18-15(11)4-13(9-23-18)16-5-17(12-2-3-26-10-12)25(24-16)14-6-19(20,21)7-14/h4-5,8-9,12,14H,2-3,6-7,10H2,1H3,(H,22,23)
InChIKeyXVGWBGGKZXZSDF-UHFFFAOYSA-N
XLogP4.21
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.21
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-methyl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine (CID 78318498) is 5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-methyl-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-methyl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine is Cc1c[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-methyl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is XVGWBGGKZXZSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O/c1-11-8-22-18-15(11)4-13(9-23-18)16-5-17(12-2-3-26-10-12)25(24-16)14-6-19(20,21)7-14/h4-5,8-9,12,14H,2-3,6-7,10H2,1H3,(H,22,23).
What are the key properties of 5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine?
5-[1-(3,3-difluorocyclobutyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 358.39 g/mol, XLogP of 4.21, 3 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-methyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 78318498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).