[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-piperidin-2-ylmethanone

C24H26Cl2F3N7O — CID 138617169

IUPAC[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-piperidin-2-ylmethanone
SMILESCC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CCN(C(=O)C4CCCCN4)CC3)nc21
InChIInChI=1S/C24H26Cl2F3N7O/c1-14(16-6-5-15(25)12-17(16)26)36-22-20(21(33-36)24(27,28)29)31-13-19(32-22)34-8-10-35(11-9-34)23(37)18-4-2-3-7-30-18/h5-6,12-14,18,30H,2-4,7-11H2,1H3
InChIKeyLREMSMQTEUJRIT-UHFFFAOYSA-N
MW556.42 g/mol
LogP4.55
Rot. Bonds4

About [4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-piperidin-2-ylmethanone

[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-piperidin-2-ylmethanone (PubChem CID 138617169) has the molecular formula C24H26Cl2F3N7O and a molecular weight of 556.42 g/mol. Its IUPAC name is [4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-piperidin-2-ylmethanone.

Molecular Properties

Compound Name[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-piperidin-2-ylmethanone
PubChem CID138617169
Molecular FormulaC24H26Cl2F3N7O
Molecular Weight556.42 g/mol
Exact Mass555.15
IUPAC Name[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-piperidin-2-ylmethanone
SMILESCC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CCN(C(=O)C4CCCCN4)CC3)nc21
InChIInChI=1S/C24H26Cl2F3N7O/c1-14(16-6-5-15(25)12-17(16)26)36-22-20(21(33-36)24(27,28)29)31-13-19(32-22)34-8-10-35(11-9-34)23(37)18-4-2-3-7-30-18/h5-6,12-14,18,30H,2-4,7-11H2,1H3
InChIKeyLREMSMQTEUJRIT-UHFFFAOYSA-N
XLogP4.55
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-piperidin-2-ylmethanone?
The IUPAC name of [4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-piperidin-2-ylmethanone (CID 138617169) is [4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-piperidin-2-ylmethanone.
What is the SMILES notation for [4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-piperidin-2-ylmethanone?
The canonical SMILES for [4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-piperidin-2-ylmethanone is CC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CCN(C(=O)C4CCCCN4)CC3)nc21.
What is the InChIKey of [4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-piperidin-2-ylmethanone?
The InChIKey is LREMSMQTEUJRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2F3N7O/c1-14(16-6-5-15(25)12-17(16)26)36-22-20(21(33-36)24(27,28)29)31-13-19(32-22)34-8-10-35(11-9-34)23(37)18-4-2-3-7-30-18/h5-6,12-14,18,30H,2-4,7-11H2,1H3.
What are the key properties of [4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-piperidin-2-ylmethanone?
[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-piperidin-2-ylmethanone has a molecular weight of 556.42 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-piperidin-2-ylmethanone is sourced from PubChem (CID 138617169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).