6-[3-cyclopropyl-4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile

C27H28N6O2 — CID 137351131

IUPAC6-[3-cyclopropyl-4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-n2cc(CN3CCN[C@H](c4ccc5c(c4C)COC5=O)C3)c(C3CC3)n2)ncc1C#N
InChIInChI=1S/C27H28N6O2/c1-16-9-25(30-11-19(16)10-28)33-13-20(26(31-33)18-3-4-18)12-32-8-7-29-24(14-32)21-5-6-22-23(17(21)2)15-35-27(22)34/h5-6,9,11,13,18,24,29H,3-4,7-8,12,14-15H2,1-2H3/t24-/m0/s1
InChIKeyFVNLYJVTLHWBQP-DEOSSOPVSA-N
MW468.56 g/mol
LogP3.45
Rot. Bonds5

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

6-[3-cyclopropyl-4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 137351131) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 6-[3-cyclopropyl-4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-cyclopropyl-4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
PubChem CID137351131
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name6-[3-cyclopropyl-4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-n2cc(CN3CCN[C@H](c4ccc5c(c4C)COC5=O)C3)c(C3CC3)n2)ncc1C#N
InChIInChI=1S/C27H28N6O2/c1-16-9-25(30-11-19(16)10-28)33-13-20(26(31-33)18-3-4-18)12-32-8-7-29-24(14-32)21-5-6-22-23(17(21)2)15-35-27(22)34/h5-6,9,11,13,18,24,29H,3-4,7-8,12,14-15H2,1-2H3/t24-/m0/s1
InChIKeyFVNLYJVTLHWBQP-DEOSSOPVSA-N
XLogP3.45
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[3-cyclopropyl-4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-cyclopropyl-4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[3-cyclopropyl-4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile (CID 137351131) is 6-[3-cyclopropyl-4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-cyclopropyl-4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[3-cyclopropyl-4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile is Cc1cc(-n2cc(CN3CCN[C@H](c4ccc5c(c4C)COC5=O)C3)c(C3CC3)n2)ncc1C#N.
What is the InChIKey of 6-[3-cyclopropyl-4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?
The InChIKey is FVNLYJVTLHWBQP-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-16-9-25(30-11-19(16)10-28)33-13-20(26(31-33)18-3-4-18)12-32-8-7-29-24(14-32)21-5-6-22-23(17(21)2)15-35-27(22)34/h5-6,9,11,13,18,24,29H,3-4,7-8,12,14-15H2,1-2H3/t24-/m0/s1.
What are the key properties of 6-[3-cyclopropyl-4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?
6-[3-cyclopropyl-4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 468.56 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-cyclopropyl-4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 137351131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).