1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile

C43H48N12O2 — CID 171406932

IUPAC1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCC1CN(CCC2CCC(c3cn(-c4cnc(-n5ncc6cc(C#N)cnc65)cc4N[C@H](C)C#N)nn3)CC2)CCC1c1ccc([C@@]2(C)CCC(=O)NC2=O)cc1
InChIInChI=1S/C43H48N12O2/c1-27-25-53(17-14-35(27)31-8-10-34(11-9-31)43(3)15-12-40(56)50-42(43)57)16-13-29-4-6-32(7-5-29)37-26-54(52-51-37)38-24-46-39(19-36(38)49-28(2)20-44)55-41-33(23-48-55)18-30(21-45)22-47-41/h8-11,18-19,22-24,26-29,32,35H,4-7,12-17,25H2,1-3H3,(H,46,49)(H,50,56,57)/t27?,28-,29?,32?,35?,43-/m1/s1
InChIKeyKOHAXRCZQGLCTK-MJFCIUKMSA-N
MW764.94 g/mol
LogP6.08
Rot. Bonds10

About 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile

1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 171406932) has the molecular formula C43H48N12O2 and a molecular weight of 764.94 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID171406932
Molecular FormulaC43H48N12O2
Molecular Weight764.94 g/mol
Exact Mass764.40
IUPAC Name1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCC1CN(CCC2CCC(c3cn(-c4cnc(-n5ncc6cc(C#N)cnc65)cc4N[C@H](C)C#N)nn3)CC2)CCC1c1ccc([C@@]2(C)CCC(=O)NC2=O)cc1
InChIInChI=1S/C43H48N12O2/c1-27-25-53(17-14-35(27)31-8-10-34(11-9-31)43(3)15-12-40(56)50-42(43)57)16-13-29-4-6-32(7-5-29)37-26-54(52-51-37)38-24-46-39(19-36(38)49-28(2)20-44)55-41-33(23-48-55)18-30(21-45)22-47-41/h8-11,18-19,22-24,26-29,32,35H,4-7,12-17,25H2,1-3H3,(H,46,49)(H,50,56,57)/t27?,28-,29?,32?,35?,43-/m1/s1
InChIKeyKOHAXRCZQGLCTK-MJFCIUKMSA-N
XLogP6.08
TPSA183.33 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.94
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 171406932) is 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is CC1CN(CCC2CCC(c3cn(-c4cnc(-n5ncc6cc(C#N)cnc65)cc4N[C@H](C)C#N)nn3)CC2)CCC1c1ccc([C@@]2(C)CCC(=O)NC2=O)cc1.
What is the InChIKey of 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is KOHAXRCZQGLCTK-MJFCIUKMSA-N. The full InChI is InChI=1S/C43H48N12O2/c1-27-25-53(17-14-35(27)31-8-10-34(11-9-31)43(3)15-12-40(56)50-42(43)57)16-13-29-4-6-32(7-5-29)37-26-54(52-51-37)38-24-46-39(19-36(38)49-28(2)20-44)55-41-33(23-48-55)18-30(21-45)22-47-41/h8-11,18-19,22-24,26-29,32,35H,4-7,12-17,25H2,1-3H3,(H,46,49)(H,50,56,57)/t27?,28-,29?,32?,35?,43-/m1/s1.
What are the key properties of 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?
1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 764.94 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171406932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).