4-[(2R)-2-methylpiperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzonitrile

C20H20N4O — CID 170138548

IUPAC4-[(2R)-2-methylpiperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzonitrile
SMILESC[C@@H]1CCCCN1c1ccc(C#N)c(Oc2cnc3[nH]ccc3c2)c1
InChIInChI=1S/C20H20N4O/c1-14-4-2-3-9-24(14)17-6-5-16(12-21)19(11-17)25-18-10-15-7-8-22-20(15)23-13-18/h5-8,10-11,13-14H,2-4,9H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyKTRFASOZPUVWCJ-CQSZACIVSA-N
MW332.41 g/mol
LogP4.61
Rot. Bonds3

About 4-[(2R)-2-methylpiperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzonitrile

4-[(2R)-2-methylpiperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzonitrile (PubChem CID 170138548) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 4-[(2R)-2-methylpiperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzonitrile.

Molecular Properties

Compound Name4-[(2R)-2-methylpiperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzonitrile
PubChem CID170138548
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name4-[(2R)-2-methylpiperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzonitrile
SMILESC[C@@H]1CCCCN1c1ccc(C#N)c(Oc2cnc3[nH]ccc3c2)c1
InChIInChI=1S/C20H20N4O/c1-14-4-2-3-9-24(14)17-6-5-16(12-21)19(11-17)25-18-10-15-7-8-22-20(15)23-13-18/h5-8,10-11,13-14H,2-4,9H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyKTRFASOZPUVWCJ-CQSZACIVSA-N
XLogP4.61
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-methylpiperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzonitrile?
The IUPAC name of 4-[(2R)-2-methylpiperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzonitrile (CID 170138548) is 4-[(2R)-2-methylpiperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzonitrile.
What is the SMILES notation for 4-[(2R)-2-methylpiperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzonitrile?
The canonical SMILES for 4-[(2R)-2-methylpiperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzonitrile is C[C@@H]1CCCCN1c1ccc(C#N)c(Oc2cnc3[nH]ccc3c2)c1.
What is the InChIKey of 4-[(2R)-2-methylpiperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzonitrile?
The InChIKey is KTRFASOZPUVWCJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20N4O/c1-14-4-2-3-9-24(14)17-6-5-16(12-21)19(11-17)25-18-10-15-7-8-22-20(15)23-13-18/h5-8,10-11,13-14H,2-4,9H2,1H3,(H,22,23)/t14-/m1/s1.
What are the key properties of 4-[(2R)-2-methylpiperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzonitrile?
4-[(2R)-2-methylpiperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzonitrile has a molecular weight of 332.41 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-methylpiperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzonitrile is sourced from PubChem (CID 170138548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).