2-[(3R,4S)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole

C28H27N5O — CID 67062542

IUPAC2-[(3R,4S)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole
SMILESCOc1ccc([C@H]2CN(Cc3ccccc3)C[C@@H]2c2nc3ccc(-c4cn[nH]c4)cc3[nH]2)cc1
InChIInChI=1S/C28H27N5O/c1-34-23-10-7-20(8-11-23)24-17-33(16-19-5-3-2-4-6-19)18-25(24)28-31-26-12-9-21(13-27(26)32-28)22-14-29-30-15-22/h2-15,24-25H,16-18H2,1H3,(H,29,30)(H,31,32)/t24-,25+/m1/s1
InChIKeyAPRBOHQIUWFODC-RPBOFIJWSA-N
MW449.56 g/mol
LogP5.34
Rot. Bonds6

About 2-[(3R,4S)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole

2-[(3R,4S)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole (PubChem CID 67062542) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-[(3R,4S)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[(3R,4S)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole
PubChem CID67062542
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC Name2-[(3R,4S)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole
SMILESCOc1ccc([C@H]2CN(Cc3ccccc3)C[C@@H]2c2nc3ccc(-c4cn[nH]c4)cc3[nH]2)cc1
InChIInChI=1S/C28H27N5O/c1-34-23-10-7-20(8-11-23)24-17-33(16-19-5-3-2-4-6-19)18-25(24)28-31-26-12-9-21(13-27(26)32-28)22-14-29-30-15-22/h2-15,24-25H,16-18H2,1H3,(H,29,30)(H,31,32)/t24-,25+/m1/s1
InChIKeyAPRBOHQIUWFODC-RPBOFIJWSA-N
XLogP5.34
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole?
The IUPAC name of 2-[(3R,4S)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole (CID 67062542) is 2-[(3R,4S)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole.
What is the SMILES notation for 2-[(3R,4S)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole?
The canonical SMILES for 2-[(3R,4S)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole is COc1ccc([C@H]2CN(Cc3ccccc3)C[C@@H]2c2nc3ccc(-c4cn[nH]c4)cc3[nH]2)cc1.
What is the InChIKey of 2-[(3R,4S)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole?
The InChIKey is APRBOHQIUWFODC-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H27N5O/c1-34-23-10-7-20(8-11-23)24-17-33(16-19-5-3-2-4-6-19)18-25(24)28-31-26-12-9-21(13-27(26)32-28)22-14-29-30-15-22/h2-15,24-25H,16-18H2,1H3,(H,29,30)(H,31,32)/t24-,25+/m1/s1.
What are the key properties of 2-[(3R,4S)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole?
2-[(3R,4S)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole has a molecular weight of 449.56 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole is sourced from PubChem (CID 67062542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).