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

C27H33Cl2FN6O2 — CID 134325176

IUPAC3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CC(F)C(=O)O)C(C)C3)cnc12
InChIInChI=1S/C27H33Cl2FN6O2/c1-15-14-34(10-8-23(15)35-9-4-5-19(35)12-22(30)27(37)38)24-13-31-25-16(2)33-36(26(25)32-24)17(3)20-7-6-18(28)11-21(20)29/h6-7,11,13,15,17,19,22-23H,4-5,8-10,12,14H2,1-3H3,(H,37,38)/t15?,17-,19+,22?,23?/m1/s1
InChIKeyUGFKSXYATJWDEL-RDXCJXDTSA-N
MW563.51 g/mol
LogP5.54
Rot. Bonds7

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

3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid (PubChem CID 134325176) has the molecular formula C27H33Cl2FN6O2 and a molecular weight of 563.51 g/mol. Its IUPAC name is 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid
PubChem CID134325176
Molecular FormulaC27H33Cl2FN6O2
Molecular Weight563.51 g/mol
Exact Mass562.20
IUPAC Name3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CC(F)C(=O)O)C(C)C3)cnc12
InChIInChI=1S/C27H33Cl2FN6O2/c1-15-14-34(10-8-23(15)35-9-4-5-19(35)12-22(30)27(37)38)24-13-31-25-16(2)33-36(26(25)32-24)17(3)20-7-6-18(28)11-21(20)29/h6-7,11,13,15,17,19,22-23H,4-5,8-10,12,14H2,1-3H3,(H,37,38)/t15?,17-,19+,22?,23?/m1/s1
InChIKeyUGFKSXYATJWDEL-RDXCJXDTSA-N
XLogP5.54
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.51
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid?
The IUPAC name of 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid (CID 134325176) is 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid?
The canonical SMILES for 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CC(F)C(=O)O)C(C)C3)cnc12.
What is the InChIKey of 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid?
The InChIKey is UGFKSXYATJWDEL-RDXCJXDTSA-N. The full InChI is InChI=1S/C27H33Cl2FN6O2/c1-15-14-34(10-8-23(15)35-9-4-5-19(35)12-22(30)27(37)38)24-13-31-25-16(2)33-36(26(25)32-24)17(3)20-7-6-18(28)11-21(20)29/h6-7,11,13,15,17,19,22-23H,4-5,8-10,12,14H2,1-3H3,(H,37,38)/t15?,17-,19+,22?,23?/m1/s1.
What are the key properties of 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid?
3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid has a molecular weight of 563.51 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid is sourced from PubChem (CID 134325176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).