[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone

C25H27N5O3 — CID 118127746

IUPAC[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
SMILESCOc1cc2nc([C@@H]3[C@@H](C)CCN3C(=O)c3cc(C)ccc3-n3cccn3)[nH]c2cc1OC
InChIInChI=1S/C25H27N5O3/c1-15-6-7-20(30-10-5-9-26-30)17(12-15)25(31)29-11-8-16(2)23(29)24-27-18-13-21(32-3)22(33-4)14-19(18)28-24/h5-7,9-10,12-14,16,23H,8,11H2,1-4H3,(H,27,28)/t16-,23-/m0/s1
InChIKeySXXAPAAJFNKYAK-HJPURHCSSA-N
MW445.52 g/mol
LogP4.30
Rot. Bonds5

About [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone

[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone (PubChem CID 118127746) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
PubChem CID118127746
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
SMILESCOc1cc2nc([C@@H]3[C@@H](C)CCN3C(=O)c3cc(C)ccc3-n3cccn3)[nH]c2cc1OC
InChIInChI=1S/C25H27N5O3/c1-15-6-7-20(30-10-5-9-26-30)17(12-15)25(31)29-11-8-16(2)23(29)24-27-18-13-21(32-3)22(33-4)14-19(18)28-24/h5-7,9-10,12-14,16,23H,8,11H2,1-4H3,(H,27,28)/t16-,23-/m0/s1
InChIKeySXXAPAAJFNKYAK-HJPURHCSSA-N
XLogP4.30
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone (CID 118127746) is [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone is COc1cc2nc([C@@H]3[C@@H](C)CCN3C(=O)c3cc(C)ccc3-n3cccn3)[nH]c2cc1OC.
What is the InChIKey of [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The InChIKey is SXXAPAAJFNKYAK-HJPURHCSSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-15-6-7-20(30-10-5-9-26-30)17(12-15)25(31)29-11-8-16(2)23(29)24-27-18-13-21(32-3)22(33-4)14-19(18)28-24/h5-7,9-10,12-14,16,23H,8,11H2,1-4H3,(H,27,28)/t16-,23-/m0/s1.
What are the key properties of [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone has a molecular weight of 445.52 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 118127746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).