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;2,2,2-trifluoroacetic acid

C30H37Cl2F3N6O5 — CID 134325299

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;2,2,2-trifluoroacetic acid
SMILESCOC(C[C@@H]1CCCN1C1CCN(c2cnc3c(C)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CC1C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H36Cl2N6O3.C2HF3O2/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;3-2(4,5)1(6)7/h7-8,12,14,16,18,20,23-24H,5-6,9-11,13,15H2,1-4H3,(H,37,38);(H,6,7)/t16?,18-,20+,23?,24?;/m1./s1
InChIKeyRLVHPOPSSHLEQG-BRXXRREKSA-N
MW689.56 g/mol
LogP5.85
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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid (PubChem CID 134325299) has the molecular formula C30H37Cl2F3N6O5 and a molecular weight of 689.56 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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid
PubChem CID134325299
Molecular FormulaC30H37Cl2F3N6O5
Molecular Weight689.56 g/mol
Exact Mass688.22
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;2,2,2-trifluoroacetic acid
SMILESCOC(C[C@@H]1CCCN1C1CCN(c2cnc3c(C)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CC1C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H36Cl2N6O3.C2HF3O2/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;3-2(4,5)1(6)7/h7-8,12,14,16,18,20,23-24H,5-6,9-11,13,15H2,1-4H3,(H,37,38);(H,6,7)/t16?,18-,20+,23?,24?;/m1./s1
InChIKeyRLVHPOPSSHLEQG-BRXXRREKSA-N
XLogP5.85
TPSA133.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.56
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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;2,2,2-trifluoroacetic acid with MolForge

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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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid (CID 134325299) 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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid is COC(C[C@@H]1CCCN1C1CCN(c2cnc3c(C)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CC1C)C(=O)O.O=C(O)C(F)(F)F.
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;2,2,2-trifluoroacetic acid?
The InChIKey is RLVHPOPSSHLEQG-BRXXRREKSA-N. The full InChI is InChI=1S/C28H36Cl2N6O3.C2HF3O2/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;3-2(4,5)1(6)7/h7-8,12,14,16,18,20,23-24H,5-6,9-11,13,15H2,1-4H3,(H,37,38);(H,6,7)/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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid has a molecular weight of 689.56 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134325299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).