3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide

C22H25F3N4O2 — CID 18271334

IUPAC3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
SMILESCc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C22H25F3N4O2/c1-13(2)29-21-18(12-27-29)14(3)17(15(4)28-21)9-10-20(30)26-11-16-7-5-6-8-19(16)31-22(23,24)25/h5-8,12-13H,9-11H2,1-4H3,(H,26,30)
InChIKeyKHLSFPDJMVGHQZ-UHFFFAOYSA-N
MW434.46 g/mol
LogP4.78
Rot. Bonds7

About 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide

3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide (PubChem CID 18271334) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
PubChem CID18271334
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
SMILESCc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C22H25F3N4O2/c1-13(2)29-21-18(12-27-29)14(3)17(15(4)28-21)9-10-20(30)26-11-16-7-5-6-8-19(16)31-22(23,24)25/h5-8,12-13H,9-11H2,1-4H3,(H,26,30)
InChIKeyKHLSFPDJMVGHQZ-UHFFFAOYSA-N
XLogP4.78
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide?
The IUPAC name of 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide (CID 18271334) is 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide?
The canonical SMILES for 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide is Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide?
The InChIKey is KHLSFPDJMVGHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-13(2)29-21-18(12-27-29)14(3)17(15(4)28-21)9-10-20(30)26-11-16-7-5-6-8-19(16)31-22(23,24)25/h5-8,12-13H,9-11H2,1-4H3,(H,26,30).
What are the key properties of 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide?
3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide has a molecular weight of 434.46 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide is sourced from PubChem (CID 18271334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).