3-benzoyl-2-(4-bromophenyl)-4-[[(1R)-1-phenylethyl]amino]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

C31H26BrN3O2 — CID 86298587

IUPAC3-benzoyl-2-(4-bromophenyl)-4-[[(1R)-1-phenylethyl]amino]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESC[C@@H](NC1=C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)N(Cc2cccnc2)C1=O)c1ccccc1
InChIInChI=1S/C31H26BrN3O2/c1-21(23-10-4-2-5-11-23)34-28-27(30(36)25-12-6-3-7-13-25)29(24-14-16-26(32)17-15-24)35(31(28)37)20-22-9-8-18-33-19-22/h2-19,21,29,34H,20H2,1H3/t21-,29?/m1/s1
InChIKeyKQYDPVOKMJJFAX-QYWNIODHSA-N
MW552.47 g/mol
LogP6.42
Rot. Bonds8

About 3-benzoyl-2-(4-bromophenyl)-4-[[(1R)-1-phenylethyl]amino]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

3-benzoyl-2-(4-bromophenyl)-4-[[(1R)-1-phenylethyl]amino]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 86298587) has the molecular formula C31H26BrN3O2 and a molecular weight of 552.47 g/mol. Its IUPAC name is 3-benzoyl-2-(4-bromophenyl)-4-[[(1R)-1-phenylethyl]amino]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-benzoyl-2-(4-bromophenyl)-4-[[(1R)-1-phenylethyl]amino]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
PubChem CID86298587
Molecular FormulaC31H26BrN3O2
Molecular Weight552.47 g/mol
Exact Mass551.12
IUPAC Name3-benzoyl-2-(4-bromophenyl)-4-[[(1R)-1-phenylethyl]amino]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESC[C@@H](NC1=C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)N(Cc2cccnc2)C1=O)c1ccccc1
InChIInChI=1S/C31H26BrN3O2/c1-21(23-10-4-2-5-11-23)34-28-27(30(36)25-12-6-3-7-13-25)29(24-14-16-26(32)17-15-24)35(31(28)37)20-22-9-8-18-33-19-22/h2-19,21,29,34H,20H2,1H3/t21-,29?/m1/s1
InChIKeyKQYDPVOKMJJFAX-QYWNIODHSA-N
XLogP6.42
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.47
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-2-(4-bromophenyl)-4-[[(1R)-1-phenylethyl]amino]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-benzoyl-2-(4-bromophenyl)-4-[[(1R)-1-phenylethyl]amino]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (CID 86298587) is 3-benzoyl-2-(4-bromophenyl)-4-[[(1R)-1-phenylethyl]amino]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-benzoyl-2-(4-bromophenyl)-4-[[(1R)-1-phenylethyl]amino]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-benzoyl-2-(4-bromophenyl)-4-[[(1R)-1-phenylethyl]amino]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is C[C@@H](NC1=C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)N(Cc2cccnc2)C1=O)c1ccccc1.
What is the InChIKey of 3-benzoyl-2-(4-bromophenyl)-4-[[(1R)-1-phenylethyl]amino]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is KQYDPVOKMJJFAX-QYWNIODHSA-N. The full InChI is InChI=1S/C31H26BrN3O2/c1-21(23-10-4-2-5-11-23)34-28-27(30(36)25-12-6-3-7-13-25)29(24-14-16-26(32)17-15-24)35(31(28)37)20-22-9-8-18-33-19-22/h2-19,21,29,34H,20H2,1H3/t21-,29?/m1/s1.
What are the key properties of 3-benzoyl-2-(4-bromophenyl)-4-[[(1R)-1-phenylethyl]amino]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
3-benzoyl-2-(4-bromophenyl)-4-[[(1R)-1-phenylethyl]amino]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 552.47 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-2-(4-bromophenyl)-4-[[(1R)-1-phenylethyl]amino]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 86298587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).