1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]ethanone

C22H24BrF2N5O — CID 19497515

IUPAC1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]ethanone
SMILESCc1cc(C(F)F)c2c(C)nn(CC(=O)N3CCN(Cc4cccc(Br)c4)CC3)c2n1
InChIInChI=1S/C22H24BrF2N5O/c1-14-10-18(21(24)25)20-15(2)27-30(22(20)26-14)13-19(31)29-8-6-28(7-9-29)12-16-4-3-5-17(23)11-16/h3-5,10-11,21H,6-9,12-13H2,1-2H3
InChIKeyOFBHPPOEZXBDND-UHFFFAOYSA-N
MW492.37 g/mol
LogP4.09
Rot. Bonds5

About 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]ethanone

1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]ethanone (PubChem CID 19497515) has the molecular formula C22H24BrF2N5O and a molecular weight of 492.37 g/mol. Its IUPAC name is 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]ethanone
PubChem CID19497515
Molecular FormulaC22H24BrF2N5O
Molecular Weight492.37 g/mol
Exact Mass491.11
IUPAC Name1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]ethanone
SMILESCc1cc(C(F)F)c2c(C)nn(CC(=O)N3CCN(Cc4cccc(Br)c4)CC3)c2n1
InChIInChI=1S/C22H24BrF2N5O/c1-14-10-18(21(24)25)20-15(2)27-30(22(20)26-14)13-19(31)29-8-6-28(7-9-29)12-16-4-3-5-17(23)11-16/h3-5,10-11,21H,6-9,12-13H2,1-2H3
InChIKeyOFBHPPOEZXBDND-UHFFFAOYSA-N
XLogP4.09
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19499347
2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19499339
1-(4-benzylpiperazin-1-yl)-2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone
CID 19499475
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone
CID 19501488
2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 19503896
1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19482273
2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19499621
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-[6-cyclopropyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19505833
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19527892
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone
CID 19501481
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19497391

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]ethanone (CID 19497515) is 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]ethanone is Cc1cc(C(F)F)c2c(C)nn(CC(=O)N3CCN(Cc4cccc(Br)c4)CC3)c2n1.
What is the InChIKey of 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]ethanone?
The InChIKey is OFBHPPOEZXBDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrF2N5O/c1-14-10-18(21(24)25)20-15(2)27-30(22(20)26-14)13-19(31)29-8-6-28(7-9-29)12-16-4-3-5-17(23)11-16/h3-5,10-11,21H,6-9,12-13H2,1-2H3.
What are the key properties of 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]ethanone?
1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]ethanone has a molecular weight of 492.37 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 19497515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).