3-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid

C27H34Cl2N6O2 — CID 134335348

IUPAC3-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CCC(=O)O)[C@H](C)C3)cnc12
InChIInChI=1S/C27H34Cl2N6O2/c1-16-15-33(12-10-23(16)34-11-4-5-20(34)7-9-25(36)37)24-14-30-26-17(2)32-35(27(26)31-24)18(3)21-8-6-19(28)13-22(21)29/h6,8,13-14,16,18,20,23H,4-5,7,9-12,15H2,1-3H3,(H,36,37)/t16-,18-,20+,23?/m1/s1
InChIKeyKCVBAEYTVOXNPC-BKWPFJTKSA-N
MW545.52 g/mol
LogP5.59
Rot. Bonds7

About 3-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid

3-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid (PubChem CID 134335348) has the molecular formula C27H34Cl2N6O2 and a molecular weight of 545.52 g/mol. Its IUPAC name is 3-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid
PubChem CID134335348
Molecular FormulaC27H34Cl2N6O2
Molecular Weight545.52 g/mol
Exact Mass544.21
IUPAC Name3-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CCC(=O)O)[C@H](C)C3)cnc12
InChIInChI=1S/C27H34Cl2N6O2/c1-16-15-33(12-10-23(16)34-11-4-5-20(34)7-9-25(36)37)24-14-30-26-17(2)32-35(27(26)31-24)18(3)21-8-6-19(28)13-22(21)29/h6,8,13-14,16,18,20,23H,4-5,7,9-12,15H2,1-3H3,(H,36,37)/t16-,18-,20+,23?/m1/s1
InChIKeyKCVBAEYTVOXNPC-BKWPFJTKSA-N
XLogP5.59
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.52
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid (CID 134335348) is 3-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CCC(=O)O)[C@H](C)C3)cnc12.
What is the InChIKey of 3-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid?
The InChIKey is KCVBAEYTVOXNPC-BKWPFJTKSA-N. The full InChI is InChI=1S/C27H34Cl2N6O2/c1-16-15-33(12-10-23(16)34-11-4-5-20(34)7-9-25(36)37)24-14-30-26-17(2)32-35(27(26)31-24)18(3)21-8-6-19(28)13-22(21)29/h6,8,13-14,16,18,20,23H,4-5,7,9-12,15H2,1-3H3,(H,36,37)/t16-,18-,20+,23?/m1/s1.
What are the key properties of 3-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid?
3-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 545.52 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 134335348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).