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

C22H27FN4O — CID 18120518

IUPAC3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCc2c(C)nc3c(cnn3C(C)C)c2C)cc1F
InChIInChI=1S/C22H27FN4O/c1-13(2)27-22-19(12-25-27)15(4)18(16(5)26-22)8-9-21(28)24-11-17-7-6-14(3)20(23)10-17/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,24,28)
InChIKeySPLCYRZBUVKDNM-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.33
Rot. Bonds6

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

3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide (PubChem CID 18120518) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide
PubChem CID18120518
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCc2c(C)nc3c(cnn3C(C)C)c2C)cc1F
InChIInChI=1S/C22H27FN4O/c1-13(2)27-22-19(12-25-27)15(4)18(16(5)26-22)8-9-21(28)24-11-17-7-6-14(3)20(23)10-17/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,24,28)
InChIKeySPLCYRZBUVKDNM-UHFFFAOYSA-N
XLogP4.33
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
CID 18119406
3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 18271334
3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide
CID 17415772
3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)propanamide
CID 126811896
2-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetic acid
CID 16776065
ethyl (E)-3-[4-[3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoylamino]phenyl]prop-2-enoate
CID 24529993
N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695391
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoate
CID 24651951
3-(ethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide
CID 62833982
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propan-1-one
CID 167934949
6-amino-N-[(3-fluoro-4-methylphenyl)methyl]hexanamide
CID 43471392

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide?
The IUPAC name of 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide (CID 18120518) is 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide.
What is the SMILES notation for 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide?
The canonical SMILES for 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide is Cc1ccc(CNC(=O)CCc2c(C)nc3c(cnn3C(C)C)c2C)cc1F.
What is the InChIKey of 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide?
The InChIKey is SPLCYRZBUVKDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O/c1-13(2)27-22-19(12-25-27)15(4)18(16(5)26-22)8-9-21(28)24-11-17-7-6-14(3)20(23)10-17/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,24,28).
What are the key properties of 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide?
3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide has a molecular weight of 382.48 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-[(3-fluoro-4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 18120518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).