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

C24H26Cl2F3N7O — CID 142450209

IUPAC[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
SMILESC[C@H](c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CCN(C(=O)[C@H]4CCCCN4)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/t14-,18-/m1/s1
InChIKeyLREMSMQTEUJRIT-RDTXWAMCSA-N
MW556.42 g/mol
LogP4.55
Rot. Bonds4

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

[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone (PubChem CID 142450209) has the molecular formula C24H26Cl2F3N7O and a molecular weight of 556.42 g/mol. Its IUPAC name is [4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
PubChem CID142450209
Molecular FormulaC24H26Cl2F3N7O
Molecular Weight556.42 g/mol
Exact Mass555.15
IUPAC Name[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
SMILESC[C@H](c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CCN(C(=O)[C@H]4CCCCN4)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/t14-,18-/m1/s1
InChIKeyLREMSMQTEUJRIT-RDTXWAMCSA-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

Analyze [4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone with MolForge

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Related Compounds

2-(4-chloro-2,6-difluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 51003514
2-(4-chlorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53319647
Flx475
CID 134210715
N-[1-(2,6-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1761196
N-[6-(4-chlorophenyl)-1-methylpyrazolo[3,4-b]pyrazin-3-yl]-2,2,2-trifluoroacetamide
CID 294775
(R)-1-(4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl)-2-amino-3-(4-chlorophenyl)propan-1-one
CID 52944982
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,4-dichlorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 71007335
N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide
CID 134211057
3-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanamide
CID 134211126
N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide
CID 134211225
methyl N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate
CID 134225247
US10246462, Example 4
CID 134324821

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone?
The IUPAC name of [4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone (CID 142450209) is [4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone.
What is the SMILES notation for [4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone?
The canonical SMILES for [4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone is C[C@H](c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CCN(C(=O)[C@H]4CCCCN4)CC3)nc21.
What is the InChIKey of [4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone?
The InChIKey is LREMSMQTEUJRIT-RDTXWAMCSA-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/t14-,18-/m1/s1.
What are the key properties of [4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone?
[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone 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-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone is sourced from PubChem (CID 142450209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).