N-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide

C22H25F2N5O — CID 110082645

IUPACN-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1nc(C2CCCN(Cc3cccc(F)c3F)C2)c2cccnc21
InChIInChI=1S/C22H25F2N5O/c1-15(30)25-10-12-29-22-18(7-3-9-26-22)21(27-29)17-6-4-11-28(14-17)13-16-5-2-8-19(23)20(16)24/h2-3,5,7-9,17H,4,6,10-14H2,1H3,(H,25,30)
InChIKeyQSRXYMXXLOPWQK-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.23
Rot. Bonds6

About N-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide

N-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide (PubChem CID 110082645) has the molecular formula C22H25F2N5O and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
PubChem CID110082645
Molecular FormulaC22H25F2N5O
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC NameN-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1nc(C2CCCN(Cc3cccc(F)c3F)C2)c2cccnc21
InChIInChI=1S/C22H25F2N5O/c1-15(30)25-10-12-29-22-18(7-3-9-26-22)21(27-29)17-6-4-11-28(14-17)13-16-5-2-8-19(23)20(16)24/h2-3,5,7-9,17H,4,6,10-14H2,1H3,(H,25,30)
InChIKeyQSRXYMXXLOPWQK-UHFFFAOYSA-N
XLogP3.23
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide (CID 110082645) is N-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide is CC(=O)NCCn1nc(C2CCCN(Cc3cccc(F)c3F)C2)c2cccnc21.
What is the InChIKey of N-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide?
The InChIKey is QSRXYMXXLOPWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O/c1-15(30)25-10-12-29-22-18(7-3-9-26-22)21(27-29)17-6-4-11-28(14-17)13-16-5-2-8-19(23)20(16)24/h2-3,5,7-9,17H,4,6,10-14H2,1H3,(H,25,30).
What are the key properties of N-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide?
N-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide has a molecular weight of 413.47 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide is sourced from PubChem (CID 110082645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).