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

C27H29Cl2F3N6O4 — CID 134339337

IUPAC(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4C(=O)O)[C@H](COC(=O)C(F)(F)F)C3)cnc12
InChIInChI=1S/C27H29Cl2F3N6O4/c1-14-23-24(38(35-14)15(2)18-6-5-17(28)10-19(18)29)34-22(11-33-23)36-9-7-20(37-8-3-4-21(37)25(39)40)16(12-36)13-42-26(41)27(30,31)32/h5-6,10-11,15-16,20-21H,3-4,7-9,12-13H2,1-2H3,(H,39,40)/t15-,16+,20+,21+/m1/s1
InChIKeyQRPLIOVJRPAACZ-ALGWMNEGSA-N
MW629.47 g/mol
LogP4.90
Rot. Bonds7

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

(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 134339337) has the molecular formula C27H29Cl2F3N6O4 and a molecular weight of 629.47 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-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic 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-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID134339337
Molecular FormulaC27H29Cl2F3N6O4
Molecular Weight629.47 g/mol
Exact Mass628.16
IUPAC Name(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4C(=O)O)[C@H](COC(=O)C(F)(F)F)C3)cnc12
InChIInChI=1S/C27H29Cl2F3N6O4/c1-14-23-24(38(35-14)15(2)18-6-5-17(28)10-19(18)29)34-22(11-33-23)36-9-7-20(37-8-3-4-21(37)25(39)40)16(12-36)13-42-26(41)27(30,31)32/h5-6,10-11,15-16,20-21H,3-4,7-9,12-13H2,1-2H3,(H,39,40)/t15-,16+,20+,21+/m1/s1
InChIKeyQRPLIOVJRPAACZ-ALGWMNEGSA-N
XLogP4.90
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[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-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[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-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid (CID 134339337) is (2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[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-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[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-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4C(=O)O)[C@H](COC(=O)C(F)(F)F)C3)cnc12.
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-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is QRPLIOVJRPAACZ-ALGWMNEGSA-N. The full InChI is InChI=1S/C27H29Cl2F3N6O4/c1-14-23-24(38(35-14)15(2)18-6-5-17(28)10-19(18)29)34-22(11-33-23)36-9-7-20(37-8-3-4-21(37)25(39)40)16(12-36)13-42-26(41)27(30,31)32/h5-6,10-11,15-16,20-21H,3-4,7-9,12-13H2,1-2H3,(H,39,40)/t15-,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-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 629.47 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134339337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).