[(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;2,2-dimethylpropanoic acid

C30H39Cl2N5O3 — CID 142303179

About [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;2,2-dimethylpropanoic acid

[(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;2,2-dimethylpropanoic acid (PubChem CID 142303179) has the molecular formula C30H39Cl2N5O3 and a molecular weight of 588.58 g/mol. Its IUPAC name is [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;2,2-dimethylpropanoic acid
• PubChem CID: 142303179
• Molecular Formula: C30H39Cl2N5O3
• Molecular Weight: 588.58 g/mol
• Exact Mass: 587.24
• IUPAC Name: [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;2,2-dimethylpropanoic acid
• SMILES: CC(C)(C)C(=O)O.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(C3=CCC(N4CCC[C@H]4CO)CC3)cnc12
• InChI: InChI=1S/C25H29Cl2N5O.C5H10O2/c1-15-24-25(32(30-15)16(2)21-10-7-18(26)12-22(21)27)29-23(13-28-24)17-5-8-19(9-6-17)31-11-3-4-20(31)14-33;1-5(2,3)4(6)7/h5,7,10,12-13,16,19-20,33H,3-4,6,8-9,11,14H2,1-2H3;1-3H3,(H,6,7)/t16-,19?,20+;/m1./s1
• InChIKey: WDHOGBRUBNRRKQ-MJQMIOQWSA-N
• XLogP: 6.56
• TPSA: 104.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.58
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;2,2-dimethylpropanoic acid?

The IUPAC name of [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;2,2-dimethylpropanoic acid (CID 142303179) is [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;2,2-dimethylpropanoic acid.

What is the SMILES notation for [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;2,2-dimethylpropanoic acid?

The canonical SMILES for [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;2,2-dimethylpropanoic acid is CC(C)(C)C(=O)O.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(C3=CCC(N4CCC[C@H]4CO)CC3)cnc12.

What is the InChIKey of [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;2,2-dimethylpropanoic acid?

The InChIKey is WDHOGBRUBNRRKQ-MJQMIOQWSA-N. The full InChI is InChI=1S/C25H29Cl2N5O.C5H10O2/c1-15-24-25(32(30-15)16(2)21-10-7-18(26)12-22(21)27)29-23(13-28-24)17-5-8-19(9-6-17)31-11-3-4-20(31)14-33;1-5(2,3)4(6)7/h5,7,10,12-13,16,19-20,33H,3-4,6,8-9,11,14H2,1-2H3;1-3H3,(H,6,7)/t16-,19?,20+;/m1./s1.

What are the key properties of [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;2,2-dimethylpropanoic acid?

[(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;2,2-dimethylpropanoic acid has a molecular weight of 588.58 g/mol, XLogP of 6.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;2,2-dimethylpropanoic acid is sourced from PubChem (CID 142303179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).