N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide

C25H20BrFN6O2 — CID 19485132

IUPACN-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1nn(CC(=O)Nc2cnn(COc3ccc(Br)cc3)c2)c2nccc(-c3ccc(F)cc3)c12
InChIInChI=1S/C25H20BrFN6O2/c1-16-24-22(17-2-6-19(27)7-3-17)10-11-28-25(24)33(31-16)14-23(34)30-20-12-29-32(13-20)15-35-21-8-4-18(26)5-9-21/h2-13H,14-15H2,1H3,(H,30,34)
InChIKeyDQOIVZLTXYFYGO-UHFFFAOYSA-N
MW535.38 g/mol
LogP5.18
Rot. Bonds7

About N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (PubChem CID 19485132) has the molecular formula C25H20BrFN6O2 and a molecular weight of 535.38 g/mol. Its IUPAC name is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
PubChem CID19485132
Molecular FormulaC25H20BrFN6O2
Molecular Weight535.38 g/mol
Exact Mass534.08
IUPAC NameN-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1nn(CC(=O)Nc2cnn(COc3ccc(Br)cc3)c2)c2nccc(-c3ccc(F)cc3)c12
InChIInChI=1S/C25H20BrFN6O2/c1-16-24-22(17-2-6-19(27)7-3-17)10-11-28-25(24)33(31-16)14-23(34)30-20-12-29-32(13-20)15-35-21-8-4-18(26)5-9-21/h2-13H,14-15H2,1H3,(H,30,34)
InChIKeyDQOIVZLTXYFYGO-UHFFFAOYSA-N
XLogP5.18
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.38
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[5-bromo-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129164815
1-[2-[4-[5-(Dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea
CID 77461005
1-[2-[4-[5-(Azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea
CID 118596505
US10307426, Example 15
CID 135378813
1-[4-(4-Bromophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea
CID 56681843
N-[2-(4-methoxyphenyl)-5-phenylpyrazolo[4,3-d]pyrimidin-7-yl]acetamide
CID 71602200
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CID 168272692
1-(2,6-Dibromo-4-pyridinyl)-3-[[4-(4-methoxyphenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]amino]urea
CID 168277641
(R)-N-(5-(2-(3-fluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-6-methoxypicolinamide
CID 58386272
1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)urea
CID 58386300
5-[5-(4-bromophenyl)-1-methylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine
CID 68182256
N-[1-(3-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68357888

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The IUPAC name of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (CID 19485132) is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.
What is the SMILES notation for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The canonical SMILES for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is Cc1nn(CC(=O)Nc2cnn(COc3ccc(Br)cc3)c2)c2nccc(-c3ccc(F)cc3)c12.
What is the InChIKey of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The InChIKey is DQOIVZLTXYFYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrFN6O2/c1-16-24-22(17-2-6-19(27)7-3-17)10-11-28-25(24)33(31-16)14-23(34)30-20-12-29-32(13-20)15-35-21-8-4-18(26)5-9-21/h2-13H,14-15H2,1H3,(H,30,34).
What are the key properties of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide has a molecular weight of 535.38 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 19485132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).