(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C27H31Cl2F3N6O4 — CID 134325268

IUPAC(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4C(=O)O)[C@H](C)C3)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30Cl2N6O2.C2HF3O2/c1-14-13-31(10-8-20(14)32-9-4-5-21(32)25(34)35)22-12-28-23-15(2)30-33(24(23)29-22)16(3)18-7-6-17(26)11-19(18)27;3-2(4,5)1(6)7/h6-7,11-12,14,16,20-21H,4-5,8-10,13H2,1-3H3,(H,34,35);(H,6,7)/t14-,16-,20+,21+;/m1./s1
InChIKeyIUUQEIUHKNVQDJ-HDSIVGDRSA-N
MW631.48 g/mol
LogP5.45
Rot. Bonds5

About (2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 134325268) has the molecular formula C27H31Cl2F3N6O4 and a molecular weight of 631.48 g/mol. Its IUPAC name is (2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID134325268
Molecular FormulaC27H31Cl2F3N6O4
Molecular Weight631.48 g/mol
Exact Mass630.17
IUPAC Name(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4C(=O)O)[C@H](C)C3)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30Cl2N6O2.C2HF3O2/c1-14-13-31(10-8-20(14)32-9-4-5-21(32)25(34)35)22-12-28-23-15(2)30-33(24(23)29-22)16(3)18-7-6-17(26)11-19(18)27;3-2(4,5)1(6)7/h6-7,11-12,14,16,20-21H,4-5,8-10,13H2,1-3H3,(H,34,35);(H,6,7)/t14-,16-,20+,21+;/m1./s1
InChIKeyIUUQEIUHKNVQDJ-HDSIVGDRSA-N
XLogP5.45
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.48
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 134325268) is (2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4C(=O)O)[C@H](C)C3)cnc12.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IUUQEIUHKNVQDJ-HDSIVGDRSA-N. The full InChI is InChI=1S/C25H30Cl2N6O2.C2HF3O2/c1-14-13-31(10-8-20(14)32-9-4-5-21(32)25(34)35)22-12-28-23-15(2)30-33(24(23)29-22)16(3)18-7-6-17(26)11-19(18)27;3-2(4,5)1(6)7/h6-7,11-12,14,16,20-21H,4-5,8-10,13H2,1-3H3,(H,34,35);(H,6,7)/t14-,16-,20+,21+;/m1./s1.
What are the key properties of (2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 631.48 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134325268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).