N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide

C22H20F2N4O2S — CID 55722242

IUPACN-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NC(C)c2cccc(OC(F)F)c2)c2cnn(Cc3cccs3)c2n1
InChIInChI=1S/C22H20F2N4O2S/c1-13-9-18(19-11-25-28(20(19)26-13)12-17-7-4-8-31-17)21(29)27-14(2)15-5-3-6-16(10-15)30-22(23)24/h3-11,14,22H,12H2,1-2H3,(H,27,29)
InChIKeyXWJOBLIQQPOJRS-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.94
Rot. Bonds7

About N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide

N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 55722242) has the molecular formula C22H20F2N4O2S and a molecular weight of 442.49 g/mol. Its IUPAC name is N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID55722242
Molecular FormulaC22H20F2N4O2S
Molecular Weight442.49 g/mol
Exact Mass442.13
IUPAC NameN-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NC(C)c2cccc(OC(F)F)c2)c2cnn(Cc3cccs3)c2n1
InChIInChI=1S/C22H20F2N4O2S/c1-13-9-18(19-11-25-28(20(19)26-13)12-17-7-4-8-31-17)21(29)27-14(2)15-5-3-6-16(10-15)30-22(23)24/h3-11,14,22H,12H2,1-2H3,(H,27,29)
InChIKeyXWJOBLIQQPOJRS-UHFFFAOYSA-N
XLogP4.94
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide (CID 55722242) is N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide is Cc1cc(C(=O)NC(C)c2cccc(OC(F)F)c2)c2cnn(Cc3cccs3)c2n1.
What is the InChIKey of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is XWJOBLIQQPOJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O2S/c1-13-9-18(19-11-25-28(20(19)26-13)12-17-7-4-8-31-17)21(29)27-14(2)15-5-3-6-16(10-15)30-22(23)24/h3-11,14,22H,12H2,1-2H3,(H,27,29).
What are the key properties of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide?
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 442.49 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 55722242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).