3-[(2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide

C27H32Cl2N8O — CID 134335354

IUPAC3-[(2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide
SMILESC[C@@H]1CN(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCC[C@H]1CCC(N)=O
InChIInChI=1S/C27H32Cl2N8O/c1-16-15-35(11-9-23(16)36-10-3-4-19(36)6-8-24(31)38)25-14-32-26-22(13-30)34-37(27(26)33-25)17(2)20-7-5-18(28)12-21(20)29/h5,7,12,14,16-17,19,23H,3-4,6,8-11,15H2,1-2H3,(H2,31,38)/t16-,17-,19+,23?/m1/s1
InChIKeyVMFVDLKQEIGUMK-ZRGVPLMGSA-N
MW555.51 g/mol
LogP4.56
Rot. Bonds7

About 3-[(2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide

3-[(2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide (PubChem CID 134335354) has the molecular formula C27H32Cl2N8O and a molecular weight of 555.51 g/mol. Its IUPAC name is 3-[(2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide.

Molecular Properties

Compound Name3-[(2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide
PubChem CID134335354
Molecular FormulaC27H32Cl2N8O
Molecular Weight555.51 g/mol
Exact Mass554.21
IUPAC Name3-[(2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide
SMILESC[C@@H]1CN(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCC[C@H]1CCC(N)=O
InChIInChI=1S/C27H32Cl2N8O/c1-16-15-35(11-9-23(16)36-10-3-4-19(36)6-8-24(31)38)25-14-32-26-22(13-30)34-37(27(26)33-25)17(2)20-7-5-18(28)12-21(20)29/h5,7,12,14,16-17,19,23H,3-4,6,8-11,15H2,1-2H3,(H2,31,38)/t16-,17-,19+,23?/m1/s1
InChIKeyVMFVDLKQEIGUMK-ZRGVPLMGSA-N
XLogP4.56
TPSA116.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.51
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide?
The IUPAC name of 3-[(2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide (CID 134335354) is 3-[(2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide.
What is the SMILES notation for 3-[(2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide?
The canonical SMILES for 3-[(2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide is C[C@@H]1CN(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCC[C@H]1CCC(N)=O.
What is the InChIKey of 3-[(2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide?
The InChIKey is VMFVDLKQEIGUMK-ZRGVPLMGSA-N. The full InChI is InChI=1S/C27H32Cl2N8O/c1-16-15-35(11-9-23(16)36-10-3-4-19(36)6-8-24(31)38)25-14-32-26-22(13-30)34-37(27(26)33-25)17(2)20-7-5-18(28)12-21(20)29/h5,7,12,14,16-17,19,23H,3-4,6,8-11,15H2,1-2H3,(H2,31,38)/t16-,17-,19+,23?/m1/s1.
What are the key properties of 3-[(2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide?
3-[(2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide has a molecular weight of 555.51 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide is sourced from PubChem (CID 134335354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).