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]propanoic acid

C25H30Cl2N6O2 — CID 134210898

IUPAC3-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCC(=O)O)C4)C3)cnc12
InChIInChI=1S/C25H30Cl2N6O2/c1-15-24-25(33(30-15)16(2)20-6-5-19(26)10-21(20)27)29-22(11-28-24)32-13-18(14-32)17-4-3-8-31(12-17)9-7-23(34)35/h5-6,10-11,16-18H,3-4,7-9,12-14H2,1-2H3,(H,34,35)/t16-,17+/m1/s1
InChIKeyIOMCSMYZEXMHLJ-SJORKVTESA-N
MW517.46 g/mol
LogP4.67
Rot. Bonds7

About 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]propanoic acid

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]propanoic acid (PubChem CID 134210898) has the molecular formula C25H30Cl2N6O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is 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]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid
PubChem CID134210898
Molecular FormulaC25H30Cl2N6O2
Molecular Weight517.46 g/mol
Exact Mass516.18
IUPAC Name3-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCC(=O)O)C4)C3)cnc12
InChIInChI=1S/C25H30Cl2N6O2/c1-15-24-25(33(30-15)16(2)20-6-5-19(26)10-21(20)27)29-22(11-28-24)32-13-18(14-32)17-4-3-8-31(12-17)9-7-23(34)35/h5-6,10-11,16-18H,3-4,7-9,12-14H2,1-2H3,(H,34,35)/t16-,17+/m1/s1
InChIKeyIOMCSMYZEXMHLJ-SJORKVTESA-N
XLogP4.67
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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]propanoic acid?
The IUPAC name of 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]propanoic acid (CID 134210898) is 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]propanoic acid.
What is the SMILES notation for 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]propanoic acid?
The canonical SMILES for 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]propanoic acid is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCC(=O)O)C4)C3)cnc12.
What is the InChIKey of 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]propanoic acid?
The InChIKey is IOMCSMYZEXMHLJ-SJORKVTESA-N. The full InChI is InChI=1S/C25H30Cl2N6O2/c1-15-24-25(33(30-15)16(2)20-6-5-19(26)10-21(20)27)29-22(11-28-24)32-13-18(14-32)17-4-3-8-31(12-17)9-7-23(34)35/h5-6,10-11,16-18H,3-4,7-9,12-14H2,1-2H3,(H,34,35)/t16-,17+/m1/s1.
What are the key properties of 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]propanoic acid?
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]propanoic acid has a molecular weight of 517.46 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]propanoic acid is sourced from PubChem (CID 134210898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).