(2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid

C27H26Cl2F3N7O4 — CID 134339333

IUPAC(2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC[C@H](N4CCC[C@H]4C(=O)O)[C@H](COC(=O)C(F)(F)F)C3)nc21
InChIInChI=1S/C27H26Cl2F3N7O4/c1-14(17-5-4-16(28)9-18(17)29)39-24-23(19(10-33)36-39)34-11-22(35-24)37-8-6-20(38-7-2-3-21(38)25(40)41)15(12-37)13-43-26(42)27(30,31)32/h4-5,9,11,14-15,20-21H,2-3,6-8,12-13H2,1H3,(H,40,41)/t14-,15+,20+,21+/m1/s1
InChIKeyGWNXQLHGQNEHMK-UFNANVBGSA-N
MW640.45 g/mol
LogP4.46
Rot. Bonds7

About (2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 134339333) has the molecular formula C27H26Cl2F3N7O4 and a molecular weight of 640.45 g/mol. Its IUPAC name is (2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID134339333
Molecular FormulaC27H26Cl2F3N7O4
Molecular Weight640.45 g/mol
Exact Mass639.14
IUPAC Name(2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC[C@H](N4CCC[C@H]4C(=O)O)[C@H](COC(=O)C(F)(F)F)C3)nc21
InChIInChI=1S/C27H26Cl2F3N7O4/c1-14(17-5-4-16(28)9-18(17)29)39-24-23(19(10-33)36-39)34-11-22(35-24)37-8-6-20(38-7-2-3-21(38)25(40)41)15(12-37)13-43-26(42)27(30,31)32/h4-5,9,11,14-15,20-21H,2-3,6-8,12-13H2,1H3,(H,40,41)/t14-,15+,20+,21+/m1/s1
InChIKeyGWNXQLHGQNEHMK-UFNANVBGSA-N
XLogP4.46
TPSA137.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid (CID 134339333) is (2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid is C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC[C@H](N4CCC[C@H]4C(=O)O)[C@H](COC(=O)C(F)(F)F)C3)nc21.
What is the InChIKey of (2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is GWNXQLHGQNEHMK-UFNANVBGSA-N. The full InChI is InChI=1S/C27H26Cl2F3N7O4/c1-14(17-5-4-16(28)9-18(17)29)39-24-23(19(10-33)36-39)34-11-22(35-24)37-8-6-20(38-7-2-3-21(38)25(40)41)15(12-37)13-43-26(42)27(30,31)32/h4-5,9,11,14-15,20-21H,2-3,6-8,12-13H2,1H3,(H,40,41)/t14-,15+,20+,21+/m1/s1.
What are the key properties of (2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 640.45 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134339333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).