N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide

C30H35BrFN3O2 — CID 5030924

About N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide (PubChem CID 5030924) has the molecular formula C30H35BrFN3O2 and a molecular weight of 568.53 g/mol. Its IUPAC name is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide
• PubChem CID: 5030924
• Molecular Formula: C30H35BrFN3O2
• Molecular Weight: 568.53 g/mol
• Exact Mass: 567.19
• IUPAC Name: N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide
• SMILES: CC(C)N(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C30H35BrFN3O2/c1-22(2)34(30(37)24-12-16-26(32)17-13-24)21-29(36)35(27-7-4-3-5-8-27)20-28-9-6-18-33(28)19-23-10-14-25(31)15-11-23/h6,9-18,22,27H,3-5,7-8,19-21H2,1-2H3
• InChIKey: HVUMGRYXJNTGFW-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.53
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide?

The IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide (CID 5030924) is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide?

The canonical SMILES for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide is CC(C)N(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)C(=O)c1ccc(F)cc1.

What is the InChIKey of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide?

The InChIKey is HVUMGRYXJNTGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrFN3O2/c1-22(2)34(30(37)24-12-16-26(32)17-13-24)21-29(36)35(27-7-4-3-5-8-27)20-28-9-6-18-33(28)19-23-10-14-25(31)15-11-23/h6,9-18,22,27H,3-5,7-8,19-21H2,1-2H3.

What are the key properties of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide?

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide has a molecular weight of 568.53 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 5030924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).