5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-2-methylbenzamide

C22H27FN6O3 — CID 166633699

IUPAC5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-2-methylbenzamide
SMILESCOc1n[nH]c2ncc(NC(=O)c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cc12
InChIInChI=1S/C22H27FN6O3/c1-12-8-16(23)17(27-21(31)24-7-6-22(2,3)4)10-14(12)19(30)26-13-9-15-18(25-11-13)28-29-20(15)32-5/h8-11H,6-7H2,1-5H3,(H,26,30)(H2,24,27,31)(H,25,28,29)
InChIKeyMHZBPYWRMHATAR-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.22
Rot. Bonds6

About 5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-2-methylbenzamide

5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-2-methylbenzamide (PubChem CID 166633699) has the molecular formula C22H27FN6O3 and a molecular weight of 442.50 g/mol. Its IUPAC name is 5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-2-methylbenzamide.

Molecular Properties

Compound Name5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-2-methylbenzamide
PubChem CID166633699
Molecular FormulaC22H27FN6O3
Molecular Weight442.50 g/mol
Exact Mass442.21
IUPAC Name5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-2-methylbenzamide
SMILESCOc1n[nH]c2ncc(NC(=O)c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cc12
InChIInChI=1S/C22H27FN6O3/c1-12-8-16(23)17(27-21(31)24-7-6-22(2,3)4)10-14(12)19(30)26-13-9-15-18(25-11-13)28-29-20(15)32-5/h8-11H,6-7H2,1-5H3,(H,26,30)(H2,24,27,31)(H,25,28,29)
InChIKeyMHZBPYWRMHATAR-UHFFFAOYSA-N
XLogP4.22
TPSA121.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-2-methylbenzamide?
The IUPAC name of 5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-2-methylbenzamide (CID 166633699) is 5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-2-methylbenzamide.
What is the SMILES notation for 5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-2-methylbenzamide?
The canonical SMILES for 5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-2-methylbenzamide is COc1n[nH]c2ncc(NC(=O)c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cc12.
What is the InChIKey of 5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-2-methylbenzamide?
The InChIKey is MHZBPYWRMHATAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O3/c1-12-8-16(23)17(27-21(31)24-7-6-22(2,3)4)10-14(12)19(30)26-13-9-15-18(25-11-13)28-29-20(15)32-5/h8-11H,6-7H2,1-5H3,(H,26,30)(H2,24,27,31)(H,25,28,29).
What are the key properties of 5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-2-methylbenzamide?
5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-2-methylbenzamide has a molecular weight of 442.50 g/mol, XLogP of 4.22, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-2-methylbenzamide is sourced from PubChem (CID 166633699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).