1-[6-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile

C23H22N6O2 — CID 155529339

IUPAC1-[6-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile
SMILESCc1c([C@@H]2CN(Cc3ccc(-n4cc(C#N)cn4)cn3)CCN2)ccc2c1COC2=O
InChIInChI=1S/C23H22N6O2/c1-15-19(4-5-20-21(15)14-31-23(20)30)22-13-28(7-6-25-22)12-17-2-3-18(10-26-17)29-11-16(8-24)9-27-29/h2-5,9-11,22,25H,6-7,12-14H2,1H3/t22-/m0/s1
InChIKeyQTYSGDHHYFQLNF-QFIPXVFZSA-N
MW414.47 g/mol
LogP2.26
Rot. Bonds4

About 1-[6-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile

1-[6-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile (PubChem CID 155529339) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-[6-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[6-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile
PubChem CID155529339
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name1-[6-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile
SMILESCc1c([C@@H]2CN(Cc3ccc(-n4cc(C#N)cn4)cn3)CCN2)ccc2c1COC2=O
InChIInChI=1S/C23H22N6O2/c1-15-19(4-5-20-21(15)14-31-23(20)30)22-13-28(7-6-25-22)12-17-2-3-18(10-26-17)29-11-16(8-24)9-27-29/h2-5,9-11,22,25H,6-7,12-14H2,1H3/t22-/m0/s1
InChIKeyQTYSGDHHYFQLNF-QFIPXVFZSA-N
XLogP2.26
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[6-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile (CID 155529339) is 1-[6-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[6-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[6-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile is Cc1c([C@@H]2CN(Cc3ccc(-n4cc(C#N)cn4)cn3)CCN2)ccc2c1COC2=O.
What is the InChIKey of 1-[6-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile?
The InChIKey is QTYSGDHHYFQLNF-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-15-19(4-5-20-21(15)14-31-23(20)30)22-13-28(7-6-25-22)12-17-2-3-18(10-26-17)29-11-16(8-24)9-27-29/h2-5,9-11,22,25H,6-7,12-14H2,1H3/t22-/m0/s1.
What are the key properties of 1-[6-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile?
1-[6-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile has a molecular weight of 414.47 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 155529339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).