1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

C26H27Cl2N9 — CID 134210933

IUPAC1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
SMILESC[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(Cc5cnc[nH]5)C4)C3)nc21
InChIInChI=1S/C26H27Cl2N9/c1-16(21-5-4-19(27)7-22(21)28)37-26-25(23(8-29)34-37)31-10-24(33-26)36-12-18(13-36)17-3-2-6-35(11-17)14-20-9-30-15-32-20/h4-5,7,9-10,15-18H,2-3,6,11-14H2,1H3,(H,30,32)/t16-,17+/m1/s1
InChIKeyHUUKPOHMRUELFJ-SJORKVTESA-N
MW536.47 g/mol
LogP4.69
Rot. Bonds6

About 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (PubChem CID 134210933) has the molecular formula C26H27Cl2N9 and a molecular weight of 536.47 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

Molecular Properties

Compound Name1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
PubChem CID134210933
Molecular FormulaC26H27Cl2N9
Molecular Weight536.47 g/mol
Exact Mass535.18
IUPAC Name1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
SMILESC[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(Cc5cnc[nH]5)C4)C3)nc21
InChIInChI=1S/C26H27Cl2N9/c1-16(21-5-4-19(27)7-22(21)28)37-26-25(23(8-29)34-37)31-10-24(33-26)36-12-18(13-36)17-3-2-6-35(11-17)14-20-9-30-15-32-20/h4-5,7,9-10,15-18H,2-3,6,11-14H2,1H3,(H,30,32)/t16-,17+/m1/s1
InChIKeyHUUKPOHMRUELFJ-SJORKVTESA-N
XLogP4.69
TPSA102.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
The IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (CID 134210933) is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.
What is the SMILES notation for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
The canonical SMILES for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(Cc5cnc[nH]5)C4)C3)nc21.
What is the InChIKey of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
The InChIKey is HUUKPOHMRUELFJ-SJORKVTESA-N. The full InChI is InChI=1S/C26H27Cl2N9/c1-16(21-5-4-19(27)7-22(21)28)37-26-25(23(8-29)34-37)31-10-24(33-26)36-12-18(13-36)17-3-2-6-35(11-17)14-20-9-30-15-32-20/h4-5,7,9-10,15-18H,2-3,6,11-14H2,1H3,(H,30,32)/t16-,17+/m1/s1.
What are the key properties of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile has a molecular weight of 536.47 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is sourced from PubChem (CID 134210933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).