2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile

C18H18N6 — CID 10313814

IUPAC2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(Cc2cc3cccnc3[nH]2)CC1
InChIInChI=1S/C18H18N6/c19-12-15-4-2-6-21-18(15)24-9-7-23(8-10-24)13-16-11-14-3-1-5-20-17(14)22-16/h1-6,11H,7-10,13H2,(H,20,22)
InChIKeyWSAZWJXCMAMDDG-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.15
Rot. Bonds3

About 2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile

2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 10313814) has the molecular formula C18H18N6 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID10313814
Molecular FormulaC18H18N6
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(Cc2cc3cccnc3[nH]2)CC1
InChIInChI=1S/C18H18N6/c19-12-15-4-2-6-21-18(15)24-9-7-23(8-10-24)13-16-11-14-3-1-5-20-17(14)22-16/h1-6,11H,7-10,13H2,(H,20,22)
InChIKeyWSAZWJXCMAMDDG-UHFFFAOYSA-N
XLogP2.15
TPSA71.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile (CID 10313814) is 2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(Cc2cc3cccnc3[nH]2)CC1.
What is the InChIKey of 2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is WSAZWJXCMAMDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6/c19-12-15-4-2-6-21-18(15)24-9-7-23(8-10-24)13-16-11-14-3-1-5-20-17(14)22-16/h1-6,11H,7-10,13H2,(H,20,22).
What are the key properties of 2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 318.38 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 10313814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).