3-hydroxy-N,2-dimethyl-N-[4-[[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]iminomethyl]phenyl]propanamide

C21H20F5N5O2 — CID 162753166

IUPAC3-hydroxy-N,2-dimethyl-N-[4-[[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]iminomethyl]phenyl]propanamide
SMILESCC(CO)C(=O)N(C)c1ccc(/C=N/c2cc3cnn(CC(F)(F)C(F)(F)F)c3cn2)cc1
InChIInChI=1S/C21H20F5N5O2/c1-13(11-32)19(33)30(2)16-5-3-14(4-6-16)8-27-18-7-15-9-29-31(17(15)10-28-18)12-20(22,23)21(24,25)26/h3-10,13,32H,11-12H2,1-2H3/b27-8+
InChIKeyRKAOQUHTSZLECH-FLUNURKVSA-N
MW469.41 g/mol
LogP3.97
Rot. Bonds7

About 3-hydroxy-N,2-dimethyl-N-[4-[[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]iminomethyl]phenyl]propanamide

3-hydroxy-N,2-dimethyl-N-[4-[[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]iminomethyl]phenyl]propanamide (PubChem CID 162753166) has the molecular formula C21H20F5N5O2 and a molecular weight of 469.41 g/mol. Its IUPAC name is 3-hydroxy-N,2-dimethyl-N-[4-[[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]iminomethyl]phenyl]propanamide.

Molecular Properties

Compound Name3-hydroxy-N,2-dimethyl-N-[4-[[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]iminomethyl]phenyl]propanamide
PubChem CID162753166
Molecular FormulaC21H20F5N5O2
Molecular Weight469.41 g/mol
Exact Mass469.15
IUPAC Name3-hydroxy-N,2-dimethyl-N-[4-[[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]iminomethyl]phenyl]propanamide
SMILESCC(CO)C(=O)N(C)c1ccc(/C=N/c2cc3cnn(CC(F)(F)C(F)(F)F)c3cn2)cc1
InChIInChI=1S/C21H20F5N5O2/c1-13(11-32)19(33)30(2)16-5-3-14(4-6-16)8-27-18-7-15-9-29-31(17(15)10-28-18)12-20(22,23)21(24,25)26/h3-10,13,32H,11-12H2,1-2H3/b27-8+
InChIKeyRKAOQUHTSZLECH-FLUNURKVSA-N
XLogP3.97
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N,2-dimethyl-N-[4-[[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]iminomethyl]phenyl]propanamide?
The IUPAC name of 3-hydroxy-N,2-dimethyl-N-[4-[[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]iminomethyl]phenyl]propanamide (CID 162753166) is 3-hydroxy-N,2-dimethyl-N-[4-[[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]iminomethyl]phenyl]propanamide.
What is the SMILES notation for 3-hydroxy-N,2-dimethyl-N-[4-[[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]iminomethyl]phenyl]propanamide?
The canonical SMILES for 3-hydroxy-N,2-dimethyl-N-[4-[[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]iminomethyl]phenyl]propanamide is CC(CO)C(=O)N(C)c1ccc(/C=N/c2cc3cnn(CC(F)(F)C(F)(F)F)c3cn2)cc1.
What is the InChIKey of 3-hydroxy-N,2-dimethyl-N-[4-[[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]iminomethyl]phenyl]propanamide?
The InChIKey is RKAOQUHTSZLECH-FLUNURKVSA-N. The full InChI is InChI=1S/C21H20F5N5O2/c1-13(11-32)19(33)30(2)16-5-3-14(4-6-16)8-27-18-7-15-9-29-31(17(15)10-28-18)12-20(22,23)21(24,25)26/h3-10,13,32H,11-12H2,1-2H3/b27-8+.
What are the key properties of 3-hydroxy-N,2-dimethyl-N-[4-[[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]iminomethyl]phenyl]propanamide?
3-hydroxy-N,2-dimethyl-N-[4-[[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]iminomethyl]phenyl]propanamide has a molecular weight of 469.41 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N,2-dimethyl-N-[4-[[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]iminomethyl]phenyl]propanamide is sourced from PubChem (CID 162753166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).