4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-pyrimidin-2-ylbenzamide

C31H26N4O3 — CID 159271775

IUPAC4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-pyrimidin-2-ylbenzamide
SMILESCOc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)CCc2ccc(C(=O)Nc3ncccn3)cc2)cc1
InChIInChI=1S/C31H26N4O3/c1-38-25-15-13-22(14-16-25)26-20-27(23-6-3-2-4-7-23)34-29(26)28(36)17-10-21-8-11-24(12-9-21)30(37)35-31-32-18-5-19-33-31/h2-9,11-16,18-20,34H,10,17H2,1H3,(H,32,33,35,37)
InChIKeyKXUOSOZEVQXGHG-UHFFFAOYSA-N
MW502.57 g/mol
LogP6.22
Rot. Bonds9

About 4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-pyrimidin-2-ylbenzamide

4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-pyrimidin-2-ylbenzamide (PubChem CID 159271775) has the molecular formula C31H26N4O3 and a molecular weight of 502.57 g/mol. Its IUPAC name is 4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound Name4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-pyrimidin-2-ylbenzamide
PubChem CID159271775
Molecular FormulaC31H26N4O3
Molecular Weight502.57 g/mol
Exact Mass502.20
IUPAC Name4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-pyrimidin-2-ylbenzamide
SMILESCOc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)CCc2ccc(C(=O)Nc3ncccn3)cc2)cc1
InChIInChI=1S/C31H26N4O3/c1-38-25-15-13-22(14-16-25)26-20-27(23-6-3-2-4-7-23)34-29(26)28(36)17-10-21-8-11-24(12-9-21)30(37)35-31-32-18-5-19-33-31/h2-9,11-16,18-20,34H,10,17H2,1H3,(H,32,33,35,37)
InChIKeyKXUOSOZEVQXGHG-UHFFFAOYSA-N
XLogP6.22
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-pyrimidin-2-ylbenzamide?
The IUPAC name of 4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-pyrimidin-2-ylbenzamide (CID 159271775) is 4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-pyrimidin-2-ylbenzamide.
What is the SMILES notation for 4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-pyrimidin-2-ylbenzamide?
The canonical SMILES for 4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-pyrimidin-2-ylbenzamide is COc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)CCc2ccc(C(=O)Nc3ncccn3)cc2)cc1.
What is the InChIKey of 4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-pyrimidin-2-ylbenzamide?
The InChIKey is KXUOSOZEVQXGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O3/c1-38-25-15-13-22(14-16-25)26-20-27(23-6-3-2-4-7-23)34-29(26)28(36)17-10-21-8-11-24(12-9-21)30(37)35-31-32-18-5-19-33-31/h2-9,11-16,18-20,34H,10,17H2,1H3,(H,32,33,35,37).
What are the key properties of 4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-pyrimidin-2-ylbenzamide?
4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-pyrimidin-2-ylbenzamide has a molecular weight of 502.57 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 159271775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).