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

C28H36Cl2N6O3 — CID 134325300

IUPAC3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid
SMILESCOC(C[C@@H]1CCCN1C1CCN(c2cnc3c(C)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CC1C)C(=O)O
InChIInChI=1S/C28H36Cl2N6O3/c1-16-15-34(11-9-23(16)35-10-5-6-20(35)13-24(39-4)28(37)38)25-14-31-26-17(2)33-36(27(26)32-25)18(3)21-8-7-19(29)12-22(21)30/h7-8,12,14,16,18,20,23-24H,5-6,9-11,13,15H2,1-4H3,(H,37,38)/t16?,18-,20+,23?,24?/m1/s1
InChIKeyFZZWZCUPSHXYLD-KDOLKCHYSA-N
MW575.54 g/mol
LogP5.22
Rot. Bonds8

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

3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid (PubChem CID 134325300) has the molecular formula C28H36Cl2N6O3 and a molecular weight of 575.54 g/mol. Its IUPAC name is 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid
PubChem CID134325300
Molecular FormulaC28H36Cl2N6O3
Molecular Weight575.54 g/mol
Exact Mass574.22
IUPAC Name3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid
SMILESCOC(C[C@@H]1CCCN1C1CCN(c2cnc3c(C)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CC1C)C(=O)O
InChIInChI=1S/C28H36Cl2N6O3/c1-16-15-34(11-9-23(16)35-10-5-6-20(35)13-24(39-4)28(37)38)25-14-31-26-17(2)33-36(27(26)32-25)18(3)21-8-7-19(29)12-22(21)30/h7-8,12,14,16,18,20,23-24H,5-6,9-11,13,15H2,1-4H3,(H,37,38)/t16?,18-,20+,23?,24?/m1/s1
InChIKeyFZZWZCUPSHXYLD-KDOLKCHYSA-N
XLogP5.22
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.54
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid?
The IUPAC name of 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid (CID 134325300) is 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid is COC(C[C@@H]1CCCN1C1CCN(c2cnc3c(C)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CC1C)C(=O)O.
What is the InChIKey of 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid?
The InChIKey is FZZWZCUPSHXYLD-KDOLKCHYSA-N. The full InChI is InChI=1S/C28H36Cl2N6O3/c1-16-15-34(11-9-23(16)35-10-5-6-20(35)13-24(39-4)28(37)38)25-14-31-26-17(2)33-36(27(26)32-25)18(3)21-8-7-19(29)12-22(21)30/h7-8,12,14,16,18,20,23-24H,5-6,9-11,13,15H2,1-4H3,(H,37,38)/t16?,18-,20+,23?,24?/m1/s1.
What are the key properties of 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid?
3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid has a molecular weight of 575.54 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid is sourced from PubChem (CID 134325300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).