3-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid

C25H27Cl2N7O2 — CID 134336138

IUPAC3-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid
SMILESC[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(CCC(=O)O)C4)C3)nc21
InChIInChI=1S/C25H27Cl2N7O2/c1-15(19-5-4-18(26)9-20(19)27)34-25-24(21(10-28)31-34)29-11-22(30-25)33-13-17(14-33)16-3-2-7-32(12-16)8-6-23(35)36/h4-5,9,11,15-17H,2-3,6-8,12-14H2,1H3,(H,35,36)/t15-,16+/m1/s1
InChIKeyWHPKIATWFBOUHJ-CVEARBPZSA-N
MW528.44 g/mol
LogP4.24
Rot. Bonds7

About 3-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid

3-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid (PubChem CID 134336138) has the molecular formula C25H27Cl2N7O2 and a molecular weight of 528.44 g/mol. Its IUPAC name is 3-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid
PubChem CID134336138
Molecular FormulaC25H27Cl2N7O2
Molecular Weight528.44 g/mol
Exact Mass527.16
IUPAC Name3-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid
SMILESC[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(CCC(=O)O)C4)C3)nc21
InChIInChI=1S/C25H27Cl2N7O2/c1-15(19-5-4-18(26)9-20(19)27)34-25-24(21(10-28)31-34)29-11-22(30-25)33-13-17(14-33)16-3-2-7-32(12-16)8-6-23(35)36/h4-5,9,11,15-17H,2-3,6-8,12-14H2,1H3,(H,35,36)/t15-,16+/m1/s1
InChIKeyWHPKIATWFBOUHJ-CVEARBPZSA-N
XLogP4.24
TPSA111.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid (CID 134336138) is 3-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid is C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(CCC(=O)O)C4)C3)nc21.
What is the InChIKey of 3-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid?
The InChIKey is WHPKIATWFBOUHJ-CVEARBPZSA-N. The full InChI is InChI=1S/C25H27Cl2N7O2/c1-15(19-5-4-18(26)9-20(19)27)34-25-24(21(10-28)31-34)29-11-22(30-25)33-13-17(14-33)16-3-2-7-32(12-16)8-6-23(35)36/h4-5,9,11,15-17H,2-3,6-8,12-14H2,1H3,(H,35,36)/t15-,16+/m1/s1.
What are the key properties of 3-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid?
3-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid has a molecular weight of 528.44 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 134336138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).