4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C18H20N6O — CID 166943269

IUPAC4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESC[C@@H]1CCN(C(=O)CC#N)CC1N(C)c1c(C#N)cnc2[nH]ccc12
InChIInChI=1S/C18H20N6O/c1-12-5-8-24(16(25)3-6-19)11-15(12)23(2)17-13(9-20)10-22-18-14(17)4-7-21-18/h4,7,10,12,15H,3,5,8,11H2,1-2H3,(H,21,22)/t12-,15?/m1/s1
InChIKeyLIJXVBJJVVBICK-KEKZHRQWSA-N
MW336.40 g/mol
LogP2.02
Rot. Bonds3

About 4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 166943269) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID166943269
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESC[C@@H]1CCN(C(=O)CC#N)CC1N(C)c1c(C#N)cnc2[nH]ccc12
InChIInChI=1S/C18H20N6O/c1-12-5-8-24(16(25)3-6-19)11-15(12)23(2)17-13(9-20)10-22-18-14(17)4-7-21-18/h4,7,10,12,15H,3,5,8,11H2,1-2H3,(H,21,22)/t12-,15?/m1/s1
InChIKeyLIJXVBJJVVBICK-KEKZHRQWSA-N
XLogP2.02
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 166943269) is 4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is C[C@@H]1CCN(C(=O)CC#N)CC1N(C)c1c(C#N)cnc2[nH]ccc12.
What is the InChIKey of 4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is LIJXVBJJVVBICK-KEKZHRQWSA-N. The full InChI is InChI=1S/C18H20N6O/c1-12-5-8-24(16(25)3-6-19)11-15(12)23(2)17-13(9-20)10-22-18-14(17)4-7-21-18/h4,7,10,12,15H,3,5,8,11H2,1-2H3,(H,21,22)/t12-,15?/m1/s1.
What are the key properties of 4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 336.40 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 166943269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).