2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide

C22H21F3N6O — CID 19497489

IUPAC2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(C(F)F)c2c(C)nn(CC(=O)Nc3cc(C)n(Cc4ccccc4F)n3)c2n1
InChIInChI=1S/C22H21F3N6O/c1-12-8-16(21(24)25)20-14(3)28-31(22(20)26-12)11-19(32)27-18-9-13(2)30(29-18)10-15-6-4-5-7-17(15)23/h4-9,21H,10-11H2,1-3H3,(H,27,29,32)
InChIKeySZFLZYSBHWIBBO-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.32
Rot. Bonds6

About 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide

2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide (PubChem CID 19497489) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide
PubChem CID19497489
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(C(F)F)c2c(C)nn(CC(=O)Nc3cc(C)n(Cc4ccccc4F)n3)c2n1
InChIInChI=1S/C22H21F3N6O/c1-12-8-16(21(24)25)20-14(3)28-31(22(20)26-12)11-19(32)27-18-9-13(2)30(29-18)10-15-6-4-5-7-17(15)23/h4-9,21H,10-11H2,1-3H3,(H,27,29,32)
InChIKeySZFLZYSBHWIBBO-UHFFFAOYSA-N
XLogP4.32
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-benzyl-5-methylpyrazol-3-yl)-2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetamide
CID 19499402
N-(1-benzyl-5-methylpyrazol-3-yl)-2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]acetamide
CID 19501827
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19497310
2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-(1-ethyl-5-methylpyrazol-3-yl)acetamide
CID 19499435
2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide
CID 19487441
2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]acetamide
CID 19499243
2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19497248
N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19482254
2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19497381
2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]acetamide
CID 19497277
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503986
N-(2-benzoyl-4-chlorophenyl)-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19497271

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide?
The IUPAC name of 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide (CID 19497489) is 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide?
The canonical SMILES for 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide is Cc1cc(C(F)F)c2c(C)nn(CC(=O)Nc3cc(C)n(Cc4ccccc4F)n3)c2n1.
What is the InChIKey of 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide?
The InChIKey is SZFLZYSBHWIBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O/c1-12-8-16(21(24)25)20-14(3)28-31(22(20)26-12)11-19(32)27-18-9-13(2)30(29-18)10-15-6-4-5-7-17(15)23/h4-9,21H,10-11H2,1-3H3,(H,27,29,32).
What are the key properties of 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide?
2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide has a molecular weight of 442.45 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide is sourced from PubChem (CID 19497489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).