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]-2,2-difluoropropanoic acid

C27H32Cl2F2N6O2 — CID 134325293

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]-2,2-difluoropropanoic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CC(F)(F)C(=O)O)C(C)C3)cnc12
InChIInChI=1S/C27H32Cl2F2N6O2/c1-15-14-35(10-8-22(15)36-9-4-5-19(36)12-27(30,31)26(38)39)23-13-32-24-16(2)34-37(25(24)33-23)17(3)20-7-6-18(28)11-21(20)29/h6-7,11,13,15,17,19,22H,4-5,8-10,12,14H2,1-3H3,(H,38,39)/t15?,17-,19+,22?/m1/s1
InChIKeyZFEFSODFRQAEEE-KHRHQMKGSA-N
MW581.50 g/mol
LogP5.84
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]-2,2-difluoropropanoic 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]-2,2-difluoropropanoic acid (PubChem CID 134325293) has the molecular formula C27H32Cl2F2N6O2 and a molecular weight of 581.50 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]-2,2-difluoropropanoic 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]-2,2-difluoropropanoic acid
PubChem CID134325293
Molecular FormulaC27H32Cl2F2N6O2
Molecular Weight581.50 g/mol
Exact Mass580.19
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]-2,2-difluoropropanoic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CC(F)(F)C(=O)O)C(C)C3)cnc12
InChIInChI=1S/C27H32Cl2F2N6O2/c1-15-14-35(10-8-22(15)36-9-4-5-19(36)12-27(30,31)26(38)39)23-13-32-24-16(2)34-37(25(24)33-23)17(3)20-7-6-18(28)11-21(20)29/h6-7,11,13,15,17,19,22H,4-5,8-10,12,14H2,1-3H3,(H,38,39)/t15?,17-,19+,22?/m1/s1
InChIKeyZFEFSODFRQAEEE-KHRHQMKGSA-N
XLogP5.84
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.50
LogP ≤ 55.84
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]-2,2-difluoropropanoic 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]-2,2-difluoropropanoic acid (CID 134325293) 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]-2,2-difluoropropanoic 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]-2,2-difluoropropanoic 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]-2,2-difluoropropanoic acid is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CC(F)(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]-2,2-difluoropropanoic acid?
The InChIKey is ZFEFSODFRQAEEE-KHRHQMKGSA-N. The full InChI is InChI=1S/C27H32Cl2F2N6O2/c1-15-14-35(10-8-22(15)36-9-4-5-19(36)12-27(30,31)26(38)39)23-13-32-24-16(2)34-37(25(24)33-23)17(3)20-7-6-18(28)11-21(20)29/h6-7,11,13,15,17,19,22H,4-5,8-10,12,14H2,1-3H3,(H,38,39)/t15?,17-,19+,22?/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]-2,2-difluoropropanoic 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]-2,2-difluoropropanoic acid has a molecular weight of 581.50 g/mol, XLogP of 5.84, 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]-2,2-difluoropropanoic acid is sourced from PubChem (CID 134325293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).