cyclobutyl-[2-[2-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-2-methylcyclopropyl]methanone

C22H22FN3O — CID 178058175

IUPACcyclobutyl-[2-[2-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-2-methylcyclopropyl]methanone
SMILESCn1cc2cc(-c3ccc(C4(C)CC4C(=O)C4CCC4)c(F)c3)cnc2n1
InChIInChI=1S/C22H22FN3O/c1-22(10-18(22)20(27)13-4-3-5-13)17-7-6-14(9-19(17)23)15-8-16-12-26(2)25-21(16)24-11-15/h6-9,11-13,18H,3-5,10H2,1-2H3
InChIKeyHAZOARPUGIVQHS-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.42
Rot. Bonds4

About cyclobutyl-[2-[2-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-2-methylcyclopropyl]methanone

cyclobutyl-[2-[2-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-2-methylcyclopropyl]methanone (PubChem CID 178058175) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is cyclobutyl-[2-[2-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-2-methylcyclopropyl]methanone.

Molecular Properties

Compound Namecyclobutyl-[2-[2-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-2-methylcyclopropyl]methanone
PubChem CID178058175
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Namecyclobutyl-[2-[2-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-2-methylcyclopropyl]methanone
SMILESCn1cc2cc(-c3ccc(C4(C)CC4C(=O)C4CCC4)c(F)c3)cnc2n1
InChIInChI=1S/C22H22FN3O/c1-22(10-18(22)20(27)13-4-3-5-13)17-7-6-14(9-19(17)23)15-8-16-12-26(2)25-21(16)24-11-15/h6-9,11-13,18H,3-5,10H2,1-2H3
InChIKeyHAZOARPUGIVQHS-UHFFFAOYSA-N
XLogP4.42
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[2-[2-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-2-methylcyclopropyl]methanone?
The IUPAC name of cyclobutyl-[2-[2-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-2-methylcyclopropyl]methanone (CID 178058175) is cyclobutyl-[2-[2-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-2-methylcyclopropyl]methanone.
What is the SMILES notation for cyclobutyl-[2-[2-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-2-methylcyclopropyl]methanone?
The canonical SMILES for cyclobutyl-[2-[2-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-2-methylcyclopropyl]methanone is Cn1cc2cc(-c3ccc(C4(C)CC4C(=O)C4CCC4)c(F)c3)cnc2n1.
What is the InChIKey of cyclobutyl-[2-[2-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-2-methylcyclopropyl]methanone?
The InChIKey is HAZOARPUGIVQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-22(10-18(22)20(27)13-4-3-5-13)17-7-6-14(9-19(17)23)15-8-16-12-26(2)25-21(16)24-11-15/h6-9,11-13,18H,3-5,10H2,1-2H3.
What are the key properties of cyclobutyl-[2-[2-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-2-methylcyclopropyl]methanone?
cyclobutyl-[2-[2-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-2-methylcyclopropyl]methanone has a molecular weight of 363.44 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[2-[2-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-2-methylcyclopropyl]methanone is sourced from PubChem (CID 178058175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).