2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid

C28H34Cl2N6O2 — CID 134335281

IUPAC2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid
SMILESCc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4C4CC4C(=O)O)C(C)C3)cnc12
InChIInChI=1S/C28H34Cl2N6O2/c1-15-14-34(10-8-23(15)35-9-4-5-24(35)20-12-21(20)28(37)38)25-13-31-26-16(2)33-36(27(26)32-25)17(3)19-7-6-18(29)11-22(19)30/h6-7,11,13,15,17,20-21,23-24H,4-5,8-10,12,14H2,1-3H3,(H,37,38)
InChIKeySHQNLOUAQUGYGA-UHFFFAOYSA-N
MW557.53 g/mol
LogP5.45
Rot. Bonds6

About 2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid

2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 134335281) has the molecular formula C28H34Cl2N6O2 and a molecular weight of 557.53 g/mol. Its IUPAC name is 2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid
PubChem CID134335281
Molecular FormulaC28H34Cl2N6O2
Molecular Weight557.53 g/mol
Exact Mass556.21
IUPAC Name2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid
SMILESCc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4C4CC4C(=O)O)C(C)C3)cnc12
InChIInChI=1S/C28H34Cl2N6O2/c1-15-14-34(10-8-23(15)35-9-4-5-24(35)20-12-21(20)28(37)38)25-13-31-26-16(2)33-36(27(26)32-25)17(3)19-7-6-18(29)11-22(19)30/h6-7,11,13,15,17,20-21,23-24H,4-5,8-10,12,14H2,1-3H3,(H,37,38)
InChIKeySHQNLOUAQUGYGA-UHFFFAOYSA-N
XLogP5.45
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.53
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid (CID 134335281) is 2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid is Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4C4CC4C(=O)O)C(C)C3)cnc12.
What is the InChIKey of 2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid?
The InChIKey is SHQNLOUAQUGYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N6O2/c1-15-14-34(10-8-23(15)35-9-4-5-24(35)20-12-21(20)28(37)38)25-13-31-26-16(2)33-36(27(26)32-25)17(3)19-7-6-18(29)11-22(19)30/h6-7,11,13,15,17,20-21,23-24H,4-5,8-10,12,14H2,1-3H3,(H,37,38).
What are the key properties of 2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid?
2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 557.53 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 134335281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).