3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

C22H24F3N5O2 — CID 17478438

IUPAC3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C22H24F3N5O2/c1-11(2)30-22-15(9-27-30)12(3)14(13(4)28-22)5-8-18(31)26-10-19(32)29-17-7-6-16(23)20(24)21(17)25/h6-7,9,11H,5,8,10H2,1-4H3,(H,26,31)(H,29,32)
InChIKeyJHWWICAUDQEWBT-UHFFFAOYSA-N
MW447.46 g/mol
LogP3.73
Rot. Bonds7

About 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (PubChem CID 17478438) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.

Molecular Properties

Compound Name3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
PubChem CID17478438
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C22H24F3N5O2/c1-11(2)30-22-15(9-27-30)12(3)14(13(4)28-22)5-8-18(31)26-10-19(32)29-17-7-6-16(23)20(24)21(17)25/h6-7,9,11H,5,8,10H2,1-4H3,(H,26,31)(H,29,32)
InChIKeyJHWWICAUDQEWBT-UHFFFAOYSA-N
XLogP3.73
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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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-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The IUPAC name of 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (CID 17478438) is 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.
What is the SMILES notation for 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The canonical SMILES for 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The InChIKey is JHWWICAUDQEWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-11(2)30-22-15(9-27-30)12(3)14(13(4)28-22)5-8-18(31)26-10-19(32)29-17-7-6-16(23)20(24)21(17)25/h6-7,9,11H,5,8,10H2,1-4H3,(H,26,31)(H,29,32).
What are the key properties of 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide has a molecular weight of 447.46 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 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-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is sourced from PubChem (CID 17478438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).