1-(difluoromethyl)-3-[2-[3-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyridin-2-one

C26H24F3N5O4 — CID 58286880

IUPAC1-(difluoromethyl)-3-[2-[3-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyridin-2-one
SMILESCN1CCC(Oc2n[nH]c3nccc(Oc4ccc(CC(=O)c5cccn(C(F)F)c5=O)cc4F)c23)CC1
InChIInChI=1S/C26H24F3N5O4/c1-33-11-7-16(8-12-33)37-24-22-21(6-9-30-23(22)31-32-24)38-20-5-4-15(13-18(20)27)14-19(35)17-3-2-10-34(25(17)36)26(28)29/h2-6,9-10,13,16,26H,7-8,11-12,14H2,1H3,(H,30,31,32)
InChIKeyQPDKXAFAZYLYHC-UHFFFAOYSA-N
MW527.50 g/mol
LogP4.34
Rot. Bonds8

About 1-(difluoromethyl)-3-[2-[3-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyridin-2-one

1-(difluoromethyl)-3-[2-[3-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyridin-2-one (PubChem CID 58286880) has the molecular formula C26H24F3N5O4 and a molecular weight of 527.50 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-[2-[3-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyridin-2-one.

Molecular Properties

Compound Name1-(difluoromethyl)-3-[2-[3-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyridin-2-one
PubChem CID58286880
Molecular FormulaC26H24F3N5O4
Molecular Weight527.50 g/mol
Exact Mass527.18
IUPAC Name1-(difluoromethyl)-3-[2-[3-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyridin-2-one
SMILESCN1CCC(Oc2n[nH]c3nccc(Oc4ccc(CC(=O)c5cccn(C(F)F)c5=O)cc4F)c23)CC1
InChIInChI=1S/C26H24F3N5O4/c1-33-11-7-16(8-12-33)37-24-22-21(6-9-30-23(22)31-32-24)38-20-5-4-15(13-18(20)27)14-19(35)17-3-2-10-34(25(17)36)26(28)29/h2-6,9-10,13,16,26H,7-8,11-12,14H2,1H3,(H,30,31,32)
InChIKeyQPDKXAFAZYLYHC-UHFFFAOYSA-N
XLogP4.34
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(difluoromethyl)-3-[2-[3-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3-[2-[3-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyridin-2-one?
The IUPAC name of 1-(difluoromethyl)-3-[2-[3-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyridin-2-one (CID 58286880) is 1-(difluoromethyl)-3-[2-[3-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyridin-2-one.
What is the SMILES notation for 1-(difluoromethyl)-3-[2-[3-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyridin-2-one?
The canonical SMILES for 1-(difluoromethyl)-3-[2-[3-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyridin-2-one is CN1CCC(Oc2n[nH]c3nccc(Oc4ccc(CC(=O)c5cccn(C(F)F)c5=O)cc4F)c23)CC1.
What is the InChIKey of 1-(difluoromethyl)-3-[2-[3-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyridin-2-one?
The InChIKey is QPDKXAFAZYLYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O4/c1-33-11-7-16(8-12-33)37-24-22-21(6-9-30-23(22)31-32-24)38-20-5-4-15(13-18(20)27)14-19(35)17-3-2-10-34(25(17)36)26(28)29/h2-6,9-10,13,16,26H,7-8,11-12,14H2,1H3,(H,30,31,32).
What are the key properties of 1-(difluoromethyl)-3-[2-[3-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyridin-2-one?
1-(difluoromethyl)-3-[2-[3-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyridin-2-one has a molecular weight of 527.50 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-[2-[3-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyridin-2-one is sourced from PubChem (CID 58286880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).