6-[4-[[(3R,5S)-3-(3,3-dideuterio-4-methyl-1-oxo-2-benzofuran-5-yl)-5-methylpiperazin-1-yl]methyl]triazol-2-yl]-4-methylpyridine-3-carbonitrile

C24H25N7O2 — CID 137351018

IUPAC6-[4-[[(3R,5S)-3-(3,3-dideuterio-4-methyl-1-oxo-2-benzofuran-5-yl)-5-methylpiperazin-1-yl]methyl]triazol-2-yl]-4-methylpyridine-3-carbonitrile
SMILES[2H]C1([2H])OC(=O)c2ccc([C@@H]3CN(Cc4cnn(-c5cc(C)c(C#N)cn5)n4)C[C@H](C)N3)c(C)c21
InChIInChI=1S/C24H25N7O2/c1-14-6-23(26-8-17(14)7-25)31-27-9-18(29-31)11-30-10-15(2)28-22(12-30)19-4-5-20-21(16(19)3)13-33-24(20)32/h4-6,8-9,15,22,28H,10-13H2,1-3H3/t15-,22-/m0/s1/i13D2
InChIKeyNRCYDDLRPFXMNA-AXMJRPMASA-N
MW445.52 g/mol
LogP2.36
Rot. Bonds4

About 6-[4-[[(3R,5S)-3-(3,3-dideuterio-4-methyl-1-oxo-2-benzofuran-5-yl)-5-methylpiperazin-1-yl]methyl]triazol-2-yl]-4-methylpyridine-3-carbonitrile

6-[4-[[(3R,5S)-3-(3,3-dideuterio-4-methyl-1-oxo-2-benzofuran-5-yl)-5-methylpiperazin-1-yl]methyl]triazol-2-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 137351018) has the molecular formula C24H25N7O2 and a molecular weight of 445.52 g/mol. Its IUPAC name is 6-[4-[[(3R,5S)-3-(3,3-dideuterio-4-methyl-1-oxo-2-benzofuran-5-yl)-5-methylpiperazin-1-yl]methyl]triazol-2-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[[(3R,5S)-3-(3,3-dideuterio-4-methyl-1-oxo-2-benzofuran-5-yl)-5-methylpiperazin-1-yl]methyl]triazol-2-yl]-4-methylpyridine-3-carbonitrile
PubChem CID137351018
Molecular FormulaC24H25N7O2
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Name6-[4-[[(3R,5S)-3-(3,3-dideuterio-4-methyl-1-oxo-2-benzofuran-5-yl)-5-methylpiperazin-1-yl]methyl]triazol-2-yl]-4-methylpyridine-3-carbonitrile
SMILES[2H]C1([2H])OC(=O)c2ccc([C@@H]3CN(Cc4cnn(-c5cc(C)c(C#N)cn5)n4)C[C@H](C)N3)c(C)c21
InChIInChI=1S/C24H25N7O2/c1-14-6-23(26-8-17(14)7-25)31-27-9-18(29-31)11-30-10-15(2)28-22(12-30)19-4-5-20-21(16(19)3)13-33-24(20)32/h4-6,8-9,15,22,28H,10-13H2,1-3H3/t15-,22-/m0/s1/i13D2
InChIKeyNRCYDDLRPFXMNA-AXMJRPMASA-N
XLogP2.36
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[4-[[(3R,5S)-3-(3,3-dideuterio-4-methyl-1-oxo-2-benzofuran-5-yl)-5-methylpiperazin-1-yl]methyl]triazol-2-yl]-4-methylpyridine-3-carbonitrile with MolForge

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Related Compounds

2,4-dimethyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]pyridine-3-carbonitrile
CID 137351128
6-[4-[[3,3-dimethyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-4-methylpyridine-3-carbonitrile
CID 137350962
6-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-2,4-dimethylpyridine-3-carbonitrile
CID 146481691
4-methoxy-2-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyrimidine-5-carbonitrile
CID 137351126
2-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-4,6-dimethylpyrimidine-5-carbonitrile
CID 146481788
3-methyl-2-[4-[[(5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-4-carbonitrile
CID 158412576
4-methyl-6-[4-(piperazin-1-ylmethyl)triazol-2-yl]pyridine-3-carbonitrile
CID 156544456
4-methyl-6-[3-methyl-4-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile
CID 137351096
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
4-methyl-6-[4-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile
CID 137350816
4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(5-methylsulfonyl-2-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
CID 137351049
5-[(2R,6S)-4-[[1-(2-methoxypyrimidin-5-yl)pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 137350864

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(3R,5S)-3-(3,3-dideuterio-4-methyl-1-oxo-2-benzofuran-5-yl)-5-methylpiperazin-1-yl]methyl]triazol-2-yl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[4-[[(3R,5S)-3-(3,3-dideuterio-4-methyl-1-oxo-2-benzofuran-5-yl)-5-methylpiperazin-1-yl]methyl]triazol-2-yl]-4-methylpyridine-3-carbonitrile (CID 137351018) is 6-[4-[[(3R,5S)-3-(3,3-dideuterio-4-methyl-1-oxo-2-benzofuran-5-yl)-5-methylpiperazin-1-yl]methyl]triazol-2-yl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[[(3R,5S)-3-(3,3-dideuterio-4-methyl-1-oxo-2-benzofuran-5-yl)-5-methylpiperazin-1-yl]methyl]triazol-2-yl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[[(3R,5S)-3-(3,3-dideuterio-4-methyl-1-oxo-2-benzofuran-5-yl)-5-methylpiperazin-1-yl]methyl]triazol-2-yl]-4-methylpyridine-3-carbonitrile is [2H]C1([2H])OC(=O)c2ccc([C@@H]3CN(Cc4cnn(-c5cc(C)c(C#N)cn5)n4)C[C@H](C)N3)c(C)c21.
What is the InChIKey of 6-[4-[[(3R,5S)-3-(3,3-dideuterio-4-methyl-1-oxo-2-benzofuran-5-yl)-5-methylpiperazin-1-yl]methyl]triazol-2-yl]-4-methylpyridine-3-carbonitrile?
The InChIKey is NRCYDDLRPFXMNA-AXMJRPMASA-N. The full InChI is InChI=1S/C24H25N7O2/c1-14-6-23(26-8-17(14)7-25)31-27-9-18(29-31)11-30-10-15(2)28-22(12-30)19-4-5-20-21(16(19)3)13-33-24(20)32/h4-6,8-9,15,22,28H,10-13H2,1-3H3/t15-,22-/m0/s1/i13D2.
What are the key properties of 6-[4-[[(3R,5S)-3-(3,3-dideuterio-4-methyl-1-oxo-2-benzofuran-5-yl)-5-methylpiperazin-1-yl]methyl]triazol-2-yl]-4-methylpyridine-3-carbonitrile?
6-[4-[[(3R,5S)-3-(3,3-dideuterio-4-methyl-1-oxo-2-benzofuran-5-yl)-5-methylpiperazin-1-yl]methyl]triazol-2-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 445.52 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[(3R,5S)-3-(3,3-dideuterio-4-methyl-1-oxo-2-benzofuran-5-yl)-5-methylpiperazin-1-yl]methyl]triazol-2-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 137351018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).