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

C23H24Cl2F3N7O — CID 142450115

IUPAC[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
SMILESC[C@H](c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CCN(C(=O)C4CCCN4)CC3)nc21
InChIInChI=1S/C23H24Cl2F3N7O/c1-13(15-5-4-14(24)11-16(15)25)35-21-19(20(32-35)23(26,27)28)30-12-18(31-21)33-7-9-34(10-8-33)22(36)17-3-2-6-29-17/h4-5,11-13,17,29H,2-3,6-10H2,1H3/t13-,17?/m1/s1
InChIKeyOETFHYKKBCVMGE-FWJOYPJLSA-N
MW542.39 g/mol
LogP4.16
Rot. Bonds4

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

[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone (PubChem CID 142450115) has the molecular formula C23H24Cl2F3N7O and a molecular weight of 542.39 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]-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
PubChem CID142450115
Molecular FormulaC23H24Cl2F3N7O
Molecular Weight542.39 g/mol
Exact Mass541.14
IUPAC Name[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
SMILESC[C@H](c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CCN(C(=O)C4CCCN4)CC3)nc21
InChIInChI=1S/C23H24Cl2F3N7O/c1-13(15-5-4-14(24)11-16(15)25)35-21-19(20(32-35)23(26,27)28)30-12-18(31-21)33-7-9-34(10-8-33)22(36)17-3-2-6-29-17/h4-5,11-13,17,29H,2-3,6-10H2,1H3/t13-,17?/m1/s1
InChIKeyOETFHYKKBCVMGE-FWJOYPJLSA-N
XLogP4.16
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.39
LogP ≤ 54.16
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]-pyrrolidin-2-ylmethanone with MolForge

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Related Compounds

6-(aminomethyl)-5-(2,4-dichlorophenyl)-N-(1,3-dimethyl-1H-pyrazol-5-yl)-7-methylimidazo[1,2-a]pyrimidine-2-carboxamide
CID 46899752
6-(aminomethyl)-5-(2,4-dichlorophenyl)-N-(1-ethyl-1H-pyrazol-5-yl)-7-methylimidazo(1,2-a)pyrimidine-2-carboxamide
CID 46899938
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
7-[(3-Chlorophenyl)methyl]-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 129116708
Flx475
CID 134210715
3-(4-Chloro-phenyl)-1,8-dimethyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-6,8-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-7-one
CID 10458486
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-[1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1762943
N-[6-(4-chlorophenyl)-1-methylpyrazolo[3,4-b]pyrazin-3-yl]-2,2,2-trifluoroacetamide
CID 294775
6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-N-(1-methyl-1H-pyrazol-3-yl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 46899756
6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-N-(1-methyl-1H-pyrazol-5-yl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 46899939

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]-pyrrolidin-2-ylmethanone?
The IUPAC name of [4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone (CID 142450115) is [4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone.
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]-pyrrolidin-2-ylmethanone?
The canonical SMILES for [4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone is C[C@H](c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CCN(C(=O)C4CCCN4)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]-pyrrolidin-2-ylmethanone?
The InChIKey is OETFHYKKBCVMGE-FWJOYPJLSA-N. The full InChI is InChI=1S/C23H24Cl2F3N7O/c1-13(15-5-4-14(24)11-16(15)25)35-21-19(20(32-35)23(26,27)28)30-12-18(31-21)33-7-9-34(10-8-33)22(36)17-3-2-6-29-17/h4-5,11-13,17,29H,2-3,6-10H2,1H3/t13-,17?/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]-pyrrolidin-2-ylmethanone?
[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone has a molecular weight of 542.39 g/mol, XLogP of 4.16, 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]-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 142450115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).