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-hydroxypropanoic acid;2,2,2-trifluoroacetic acid

C29H35Cl2F3N6O5 — CID 134324885

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-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CC(O)C(=O)O)C(C)C3)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34Cl2N6O3.C2HF3O2/c1-15-14-33(10-8-22(15)34-9-4-5-19(34)12-23(36)27(37)38)24-13-30-25-16(2)32-35(26(25)31-24)17(3)20-7-6-18(28)11-21(20)29;3-2(4,5)1(6)7/h6-7,11,13,15,17,19,22-23,36H,4-5,8-10,12,14H2,1-3H3,(H,37,38);(H,6,7)/t15?,17-,19+,22?,23?;/m1./s1
InChIKeyDCHSNKOQQSHOPA-ZVLGMVDKSA-N
MW675.54 g/mol
LogP5.20
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-hydroxypropanoic 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-hydroxypropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 134324885) has the molecular formula C29H35Cl2F3N6O5 and a molecular weight of 675.54 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-hydroxypropanoic 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-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID134324885
Molecular FormulaC29H35Cl2F3N6O5
Molecular Weight675.54 g/mol
Exact Mass674.20
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-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CC(O)C(=O)O)C(C)C3)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34Cl2N6O3.C2HF3O2/c1-15-14-33(10-8-22(15)34-9-4-5-19(34)12-23(36)27(37)38)24-13-30-25-16(2)32-35(26(25)31-24)17(3)20-7-6-18(28)11-21(20)29;3-2(4,5)1(6)7/h6-7,11,13,15,17,19,22-23,36H,4-5,8-10,12,14H2,1-3H3,(H,37,38);(H,6,7)/t15?,17-,19+,22?,23?;/m1./s1
InChIKeyDCHSNKOQQSHOPA-ZVLGMVDKSA-N
XLogP5.20
TPSA144.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.54
LogP ≤ 55.20
H-Bond Donors ≤ 53
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-hydroxypropanoic 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-hydroxypropanoic 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-hydroxypropanoic acid;2,2,2-trifluoroacetic acid (CID 134324885) 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-hydroxypropanoic 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-hydroxypropanoic 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-hydroxypropanoic acid;2,2,2-trifluoroacetic acid is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CC(O)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-hydroxypropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DCHSNKOQQSHOPA-ZVLGMVDKSA-N. The full InChI is InChI=1S/C27H34Cl2N6O3.C2HF3O2/c1-15-14-33(10-8-22(15)34-9-4-5-19(34)12-23(36)27(37)38)24-13-30-25-16(2)32-35(26(25)31-24)17(3)20-7-6-18(28)11-21(20)29;3-2(4,5)1(6)7/h6-7,11,13,15,17,19,22-23,36H,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-hydroxypropanoic 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-hydroxypropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 675.54 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 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-hydroxypropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134324885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).