1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone

C22H19ClF3N7O2 — CID 135882256

IUPAC1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESO=C(Cn1nc(-c2ncc[nH]2)c2cccnc21)N1CCN(c2ccc(Cl)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C22H19ClF3N7O2/c23-16-4-3-14(12-17(16)35-22(24,25)26)31-8-10-32(11-9-31)18(34)13-33-21-15(2-1-5-29-21)19(30-33)20-27-6-7-28-20/h1-7,12H,8-11,13H2,(H,27,28)
InChIKeyMNHJMQKHAMNXSY-UHFFFAOYSA-N
MW505.89 g/mol
LogP3.72
Rot. Bonds5

About 1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone

1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (PubChem CID 135882256) has the molecular formula C22H19ClF3N7O2 and a molecular weight of 505.89 g/mol. Its IUPAC name is 1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
PubChem CID135882256
Molecular FormulaC22H19ClF3N7O2
Molecular Weight505.89 g/mol
Exact Mass505.12
IUPAC Name1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESO=C(Cn1nc(-c2ncc[nH]2)c2cccnc21)N1CCN(c2ccc(Cl)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C22H19ClF3N7O2/c23-16-4-3-14(12-17(16)35-22(24,25)26)31-8-10-32(11-9-31)18(34)13-33-21-15(2-1-5-29-21)19(30-33)20-27-6-7-28-20/h1-7,12H,8-11,13H2,(H,27,28)
InChIKeyMNHJMQKHAMNXSY-UHFFFAOYSA-N
XLogP3.72
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.89
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone with MolForge

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Related Compounds

Ccx-354
CID 135565361
N-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3-(trifluoromethoxy)aniline
CID 54767086
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-[4-[(methylcarbamoyl)methyl]piperazin-1-yl]-2-oxoethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522369
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522445
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(piperazin-1-yl)ethyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522518
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522520
N-[1-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522526
2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522646
2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522694
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[ethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522714
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[ethyl-[(2-methylpyridin-4-yl)methyl]amino]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522719
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522721

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (CID 135882256) is 1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is O=C(Cn1nc(-c2ncc[nH]2)c2cccnc21)N1CCN(c2ccc(Cl)c(OC(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The InChIKey is MNHJMQKHAMNXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N7O2/c23-16-4-3-14(12-17(16)35-22(24,25)26)31-8-10-32(11-9-31)18(34)13-33-21-15(2-1-5-29-21)19(30-33)20-27-6-7-28-20/h1-7,12H,8-11,13H2,(H,27,28).
What are the key properties of 1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone has a molecular weight of 505.89 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 135882256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).