N-[1-(4-tert-butylphenyl)ethyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide

C28H32N4O2 — CID 19506082

IUPACN-[1-(4-tert-butylphenyl)ethyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCOc1ccc(-c2ccnc3c2c(C)nn3CC(=O)NC(C)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H32N4O2/c1-18(20-7-11-22(12-8-20)28(3,4)5)30-25(33)17-32-27-26(19(2)31-32)24(15-16-29-27)21-9-13-23(34-6)14-10-21/h7-16,18H,17H2,1-6H3,(H,30,33)
InChIKeyUKVHNVUETUZHSQ-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.59
Rot. Bonds6

About N-[1-(4-tert-butylphenyl)ethyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide

N-[1-(4-tert-butylphenyl)ethyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (PubChem CID 19506082) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)ethyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)ethyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
PubChem CID19506082
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC NameN-[1-(4-tert-butylphenyl)ethyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCOc1ccc(-c2ccnc3c2c(C)nn3CC(=O)NC(C)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H32N4O2/c1-18(20-7-11-22(12-8-20)28(3,4)5)30-25(33)17-32-27-26(19(2)31-32)24(15-16-29-27)21-9-13-23(34-6)14-10-21/h7-16,18H,17H2,1-6H3,(H,30,33)
InChIKeyUKVHNVUETUZHSQ-UHFFFAOYSA-N
XLogP5.59
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-methoxyphenyl)ethyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19506042
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19487010
N-(4-acetamidophenyl)-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19505966
N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19506023
N-[4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19469862
2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide
CID 19482204
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19505956
N-[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19469876
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19506085
N-(2-methoxyethyl)-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19487081
N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19469908
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19506098

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (CID 19506082) is N-[1-(4-tert-butylphenyl)ethyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)ethyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The canonical SMILES for N-[1-(4-tert-butylphenyl)ethyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is COc1ccc(-c2ccnc3c2c(C)nn3CC(=O)NC(C)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)ethyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The InChIKey is UKVHNVUETUZHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-18(20-7-11-22(12-8-20)28(3,4)5)30-25(33)17-32-27-26(19(2)31-32)24(15-16-29-27)21-9-13-23(34-6)14-10-21/h7-16,18H,17H2,1-6H3,(H,30,33).
What are the key properties of N-[1-(4-tert-butylphenyl)ethyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
N-[1-(4-tert-butylphenyl)ethyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide has a molecular weight of 456.59 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)ethyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 19506082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).