3-[(2S)-1-[4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid

C28H30Cl2N6O2 — CID 134324779

IUPAC3-[(2S)-1-[4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid
SMILESCC1C=C(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCC[C@H]1CCC(=O)O
InChIInChI=1S/C28H30Cl2N6O2/c1-16-12-18(5-9-25(16)35-11-3-4-20(35)7-10-26(37)38)24-15-32-27-23(14-31)34-36(28(27)33-24)17(2)21-8-6-19(29)13-22(21)30/h6,8,12-13,15-17,20,25H,3-5,7,9-11H2,1-2H3,(H,37,38)/t16?,17-,20+,25?/m1/s1
InChIKeyASWGCWVZKOIVHF-IPFYLJOHSA-N
MW553.49 g/mol
LogP6.13
Rot. Bonds7

About 3-[(2S)-1-[4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid

3-[(2S)-1-[4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid (PubChem CID 134324779) has the molecular formula C28H30Cl2N6O2 and a molecular weight of 553.49 g/mol. Its IUPAC name is 3-[(2S)-1-[4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-[4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid
PubChem CID134324779
Molecular FormulaC28H30Cl2N6O2
Molecular Weight553.49 g/mol
Exact Mass552.18
IUPAC Name3-[(2S)-1-[4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid
SMILESCC1C=C(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCC[C@H]1CCC(=O)O
InChIInChI=1S/C28H30Cl2N6O2/c1-16-12-18(5-9-25(16)35-11-3-4-20(35)7-10-26(37)38)24-15-32-27-23(14-31)34-36(28(27)33-24)17(2)21-8-6-19(29)13-22(21)30/h6,8,12-13,15-17,20,25H,3-5,7,9-11H2,1-2H3,(H,37,38)/t16?,17-,20+,25?/m1/s1
InChIKeyASWGCWVZKOIVHF-IPFYLJOHSA-N
XLogP6.13
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.49
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(2S)-1-[4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-1-[4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid (CID 134324779) is 3-[(2S)-1-[4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-1-[4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-1-[4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid is CC1C=C(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCC[C@H]1CCC(=O)O.
What is the InChIKey of 3-[(2S)-1-[4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid?
The InChIKey is ASWGCWVZKOIVHF-IPFYLJOHSA-N. The full InChI is InChI=1S/C28H30Cl2N6O2/c1-16-12-18(5-9-25(16)35-11-3-4-20(35)7-10-26(37)38)24-15-32-27-23(14-31)34-36(28(27)33-24)17(2)21-8-6-19(29)13-22(21)30/h6,8,12-13,15-17,20,25H,3-5,7,9-11H2,1-2H3,(H,37,38)/t16?,17-,20+,25?/m1/s1.
What are the key properties of 3-[(2S)-1-[4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid?
3-[(2S)-1-[4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 553.49 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 134324779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).