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-fluoropropanoic acid;2,2,2-trifluoroacetic acid

C29H34Cl2F4N6O4 — CID 134325175

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-fluoropropanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CC(F)C(=O)O)C(C)C3)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33Cl2FN6O2.C2HF3O2/c1-15-14-34(10-8-23(15)35-9-4-5-19(35)12-22(30)27(37)38)24-13-31-25-16(2)33-36(26(25)32-24)17(3)20-7-6-18(28)11-21(20)29;3-2(4,5)1(6)7/h6-7,11,13,15,17,19,22-23H,4-5,8-10,12,14H2,1-3H3,(H,37,38);(H,6,7)/t15?,17-,19+,22?,23?;/m1./s1
InChIKeyJHABQDPTXPEPGC-ZVLGMVDKSA-N
MW677.53 g/mol
LogP6.18
Rot. Bonds7

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-fluoropropanoic 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-fluoropropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 134325175) has the molecular formula C29H34Cl2F4N6O4 and a molecular weight of 677.53 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-fluoropropanoic 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-fluoropropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID134325175
Molecular FormulaC29H34Cl2F4N6O4
Molecular Weight677.53 g/mol
Exact Mass676.20
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-fluoropropanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CC(F)C(=O)O)C(C)C3)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33Cl2FN6O2.C2HF3O2/c1-15-14-34(10-8-23(15)35-9-4-5-19(35)12-22(30)27(37)38)24-13-31-25-16(2)33-36(26(25)32-24)17(3)20-7-6-18(28)11-21(20)29;3-2(4,5)1(6)7/h6-7,11,13,15,17,19,22-23H,4-5,8-10,12,14H2,1-3H3,(H,37,38);(H,6,7)/t15?,17-,19+,22?,23?;/m1./s1
InChIKeyJHABQDPTXPEPGC-ZVLGMVDKSA-N
XLogP6.18
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.53
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-fluoropropanoic 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-fluoropropanoic 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-fluoropropanoic acid;2,2,2-trifluoroacetic acid (CID 134325175) 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-fluoropropanoic 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-fluoropropanoic 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-fluoropropanoic acid;2,2,2-trifluoroacetic acid is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CC(F)C(=O)O)C(C)C3)cnc12.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-fluoropropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JHABQDPTXPEPGC-ZVLGMVDKSA-N. The full InChI is InChI=1S/C27H33Cl2FN6O2.C2HF3O2/c1-15-14-34(10-8-23(15)35-9-4-5-19(35)12-22(30)27(37)38)24-13-31-25-16(2)33-36(26(25)32-24)17(3)20-7-6-18(28)11-21(20)29;3-2(4,5)1(6)7/h6-7,11,13,15,17,19,22-23H,4-5,8-10,12,14H2,1-3H3,(H,37,38);(H,6,7)/t15?,17-,19+,22?,23?;/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-fluoropropanoic 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-fluoropropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 677.53 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 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-fluoropropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134325175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).