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

C27H31Cl2F3N6O5 — CID 134325147

IUPAC(2S,4R)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4C[C@H](O)C[C@H]4C(=O)O)[C@H](C)C3)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30Cl2N6O3.C2HF3O2/c1-13-11-31(7-6-20(13)32-12-17(34)9-21(32)25(35)36)22-10-28-23-14(2)30-33(24(23)29-22)15(3)18-5-4-16(26)8-19(18)27;3-2(4,5)1(6)7/h4-5,8,10,13,15,17,20-21,34H,6-7,9,11-12H2,1-3H3,(H,35,36);(H,6,7)/t13-,15-,17-,20+,21+;/m1./s1
InChIKeyAPZWNNBOTGKQPW-HVQTTZCQSA-N
MW647.48 g/mol
LogP4.42
Rot. Bonds5

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

(2S,4R)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 134325147) has the molecular formula C27H31Cl2F3N6O5 and a molecular weight of 647.48 g/mol. Its IUPAC name is (2S,4R)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID134325147
Molecular FormulaC27H31Cl2F3N6O5
Molecular Weight647.48 g/mol
Exact Mass646.17
IUPAC Name(2S,4R)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4C[C@H](O)C[C@H]4C(=O)O)[C@H](C)C3)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30Cl2N6O3.C2HF3O2/c1-13-11-31(7-6-20(13)32-12-17(34)9-21(32)25(35)36)22-10-28-23-14(2)30-33(24(23)29-22)15(3)18-5-4-16(26)8-19(18)27;3-2(4,5)1(6)7/h4-5,8,10,13,15,17,20-21,34H,6-7,9,11-12H2,1-3H3,(H,35,36);(H,6,7)/t13-,15-,17-,20+,21+;/m1./s1
InChIKeyAPZWNNBOTGKQPW-HVQTTZCQSA-N
XLogP4.42
TPSA144.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.48
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,4R)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 134325147) is (2S,4R)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,4R)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,4R)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4C[C@H](O)C[C@H]4C(=O)O)[C@H](C)C3)cnc12.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,4R)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is APZWNNBOTGKQPW-HVQTTZCQSA-N. The full InChI is InChI=1S/C25H30Cl2N6O3.C2HF3O2/c1-13-11-31(7-6-20(13)32-12-17(34)9-21(32)25(35)36)22-10-28-23-14(2)30-33(24(23)29-22)15(3)18-5-4-16(26)8-19(18)27;3-2(4,5)1(6)7/h4-5,8,10,13,15,17,20-21,34H,6-7,9,11-12H2,1-3H3,(H,35,36);(H,6,7)/t13-,15-,17-,20+,21+;/m1./s1.
What are the key properties of (2S,4R)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2S,4R)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 647.48 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134325147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).