2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide

C23H23F2N5O — CID 19497436

IUPAC2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide
SMILESCc1cc(C(F)F)c2c(C)nn(CC(=O)NC(C)c3ccc(-n4cccc4)cc3)c2n1
InChIInChI=1S/C23H23F2N5O/c1-14-12-19(22(24)25)21-16(3)28-30(23(21)26-14)13-20(31)27-15(2)17-6-8-18(9-7-17)29-10-4-5-11-29/h4-12,15,22H,13H2,1-3H3,(H,27,31)
InChIKeyBXSGLADLTPFKCU-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.65
Rot. Bonds6

About 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide

2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide (PubChem CID 19497436) has the molecular formula C23H23F2N5O and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide
PubChem CID19497436
Molecular FormulaC23H23F2N5O
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide
SMILESCc1cc(C(F)F)c2c(C)nn(CC(=O)NC(C)c3ccc(-n4cccc4)cc3)c2n1
InChIInChI=1S/C23H23F2N5O/c1-14-12-19(22(24)25)21-16(3)28-30(23(21)26-14)13-20(31)27-15(2)17-6-8-18(9-7-17)29-10-4-5-11-29/h4-12,15,22H,13H2,1-3H3,(H,27,31)
InChIKeyBXSGLADLTPFKCU-UHFFFAOYSA-N
XLogP4.65
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]acetamide
CID 19499629
2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]acetamide
CID 19497434
2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide
CID 19482204
2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide
CID 19499556
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-[4-(difluoromethoxy)phenyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19497415
2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide
CID 19497489
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
2-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid
CID 19485587
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-chloro-3-methylpyrazol-1-yl)-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide
CID 19521089

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide (CID 19497436) is 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide is Cc1cc(C(F)F)c2c(C)nn(CC(=O)NC(C)c3ccc(-n4cccc4)cc3)c2n1.
What is the InChIKey of 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide?
The InChIKey is BXSGLADLTPFKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O/c1-14-12-19(22(24)25)21-16(3)28-30(23(21)26-14)13-20(31)27-15(2)17-6-8-18(9-7-17)29-10-4-5-11-29/h4-12,15,22H,13H2,1-3H3,(H,27,31).
What are the key properties of 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide?
2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide has a molecular weight of 423.47 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-(4-pyrrol-1-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 19497436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).