3-[1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid

C29H33ClF4N6O4 — CID 134339426

About 3-[1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid

3-[1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid (PubChem CID 134339426) has the molecular formula C29H33ClF4N6O4 and a molecular weight of 641.07 g/mol. Its IUPAC name is 3-[1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid
• PubChem CID: 134339426
• Molecular Formula: C29H33ClF4N6O4
• Molecular Weight: 641.07 g/mol
• Exact Mass: 640.22
• IUPAC Name: 3-[1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid
• SMILES: Cc1nn([C@H](C)c2ccc(Cl)cc2F)c2nc(N3CC[C@H](N4CCCC4CCC(=O)O)[C@H](COC(=O)C(F)(F)F)C3)cnc12
• InChI: InChI=1S/C29H33ClF4N6O4/c1-16-26-27(40(37-16)17(2)21-7-5-19(30)12-22(21)31)36-24(13-35-26)38-11-9-23(18(14-38)15-44-28(43)29(32,33)34)39-10-3-4-20(39)6-8-25(41)42/h5,7,12-13,17-18,20,23H,3-4,6,8-11,14-15H2,1-2H3,(H,41,42)/t17-,18+,20?,23+/m1/s1
• InChIKey: FIRYOJOUTNGBFK-AQTXATDASA-N
• XLogP: 5.17
• TPSA: 113.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.07
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid?

The IUPAC name of 3-[1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid (CID 134339426) is 3-[1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid.

What is the SMILES notation for 3-[1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid?

The canonical SMILES for 3-[1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid is Cc1nn([C@H](C)c2ccc(Cl)cc2F)c2nc(N3CC[C@H](N4CCCC4CCC(=O)O)[C@H](COC(=O)C(F)(F)F)C3)cnc12.

What is the InChIKey of 3-[1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid?

The InChIKey is FIRYOJOUTNGBFK-AQTXATDASA-N. The full InChI is InChI=1S/C29H33ClF4N6O4/c1-16-26-27(40(37-16)17(2)21-7-5-19(30)12-22(21)31)36-24(13-35-26)38-11-9-23(18(14-38)15-44-28(43)29(32,33)34)39-10-3-4-20(39)6-8-25(41)42/h5,7,12-13,17-18,20,23H,3-4,6,8-11,14-15H2,1-2H3,(H,41,42)/t17-,18+,20?,23+/m1/s1.

What are the key properties of 3-[1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid?

3-[1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 641.07 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 134339426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).