N-(2-cyanoethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide

C25H23N5O3 — CID 59824991

IUPACN-(2-cyanoethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(O)C(=O)N(C)CCC#N)c3)cc12
InChIInChI=1S/C25H23N5O3/c1-30(12-6-11-26)25(32)23(31)17-8-5-7-16(13-17)18-14-20-22(28-29-24(20)27-15-18)19-9-3-4-10-21(19)33-2/h3-5,7-10,13-15,23,31H,6,12H2,1-2H3,(H,27,28,29)
InChIKeyLCKXOOBBNUIXKB-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.71
Rot. Bonds7

About N-(2-cyanoethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide

N-(2-cyanoethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide (PubChem CID 59824991) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide
PubChem CID59824991
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC NameN-(2-cyanoethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(O)C(=O)N(C)CCC#N)c3)cc12
InChIInChI=1S/C25H23N5O3/c1-30(12-6-11-26)25(32)23(31)17-8-5-7-16(13-17)18-14-20-22(28-29-24(20)27-15-18)19-9-3-4-10-21(19)33-2/h3-5,7-10,13-15,23,31H,6,12H2,1-2H3,(H,27,28,29)
InChIKeyLCKXOOBBNUIXKB-UHFFFAOYSA-N
XLogP3.71
TPSA115.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide (CID 59824991) is N-(2-cyanoethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide is COc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(O)C(=O)N(C)CCC#N)c3)cc12.
What is the InChIKey of N-(2-cyanoethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide?
The InChIKey is LCKXOOBBNUIXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-30(12-6-11-26)25(32)23(31)17-8-5-7-16(13-17)18-14-20-22(28-29-24(20)27-15-18)19-9-3-4-10-21(19)33-2/h3-5,7-10,13-15,23,31H,6,12H2,1-2H3,(H,27,28,29).
What are the key properties of N-(2-cyanoethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide?
N-(2-cyanoethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide has a molecular weight of 441.49 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide is sourced from PubChem (CID 59824991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).