N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide

C27H24BrFN6O — CID 19484919

IUPACN-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)Cn1nc(C)c2c(-c3ccc(F)cc3)ccnc21
InChIInChI=1S/C27H24BrFN6O/c1-16-25-23(20-6-10-22(29)11-7-20)12-13-30-27(25)35(32-16)15-24(36)31-26-17(2)33-34(18(26)3)14-19-4-8-21(28)9-5-19/h4-13H,14-15H2,1-3H3,(H,31,36)
InChIKeyYMELCYUIEZMLTA-UHFFFAOYSA-N
MW547.43 g/mol
LogP5.81
Rot. Bonds6

About N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide

N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (PubChem CID 19484919) has the molecular formula C27H24BrFN6O and a molecular weight of 547.43 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
PubChem CID19484919
Molecular FormulaC27H24BrFN6O
Molecular Weight547.43 g/mol
Exact Mass546.12
IUPAC NameN-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)Cn1nc(C)c2c(-c3ccc(F)cc3)ccnc21
InChIInChI=1S/C27H24BrFN6O/c1-16-25-23(20-6-10-22(29)11-7-20)12-13-30-27(25)35(32-16)15-24(36)31-26-17(2)33-34(18(26)3)14-19-4-8-21(28)9-5-19/h4-13H,14-15H2,1-3H3,(H,31,36)
InChIKeyYMELCYUIEZMLTA-UHFFFAOYSA-N
XLogP5.81
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.43
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19487060
N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19485219
N-(2,6-dimethylphenyl)-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19484935
N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19487188
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 19485119
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19484881
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-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19469908
N-(2,6-dimethylphenyl)-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19485302
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19485074
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19485052

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (CID 19484919) is N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is Cc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)Cn1nc(C)c2c(-c3ccc(F)cc3)ccnc21.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The InChIKey is YMELCYUIEZMLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrFN6O/c1-16-25-23(20-6-10-22(29)11-7-20)12-13-30-27(25)35(32-16)15-24(36)31-26-17(2)33-34(18(26)3)14-19-4-8-21(28)9-5-19/h4-13H,14-15H2,1-3H3,(H,31,36).
What are the key properties of N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide has a molecular weight of 547.43 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 19484919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).