N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3S)-1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;tributyl(1H-pyrazol-5-yl)stannane

C62H71BrF2N10O6Sn — CID 158445559

About N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3S)-1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;tributyl(1H-pyrazol-5-yl)stannane

N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3S)-1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;tributyl(1H-pyrazol-5-yl)stannane (PubChem CID 158445559) has the molecular formula C62H71BrF2N10O6Sn and a molecular weight of 1288.92 g/mol. Its IUPAC name is N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3S)-1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;tributyl(1H-pyrazol-5-yl)stannane.

Molecular Properties

• Compound Name: N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3S)-1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;tributyl(1H-pyrazol-5-yl)stannane
• PubChem CID: 158445559
• Molecular Formula: C62H71BrF2N10O6Sn
• Molecular Weight: 1288.92 g/mol
• Exact Mass: 1288.37
• IUPAC Name: N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3S)-1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;tributyl(1H-pyrazol-5-yl)stannane
• SMILES: CCCC[Sn](CCCC)(CCCC)c1ccn[nH]1.O=C(NC[C@@H]1CCN(C(=O)C(=O)c2c[nH]c3c(-c4ccn[nH]4)ccc(F)c23)C1)c1ccccc1.O=C(NC[C@@H]1CCN(C(=O)C(=O)c2c[nH]c3c(Br)ccc(F)c23)C1)c1ccccc1
• InChI: InChI=1S/C25H22FN5O3.C22H19BrFN3O3.3C4H9.C3H3N2.Sn/c26-19-7-6-17(20-8-10-29-30-20)22-21(19)18(13-27-22)23(32)25(34)31-11-9-15(14-31)12-28-24(33)16-4-2-1-3-5-16;23-16-6-7-17(24)18-15(11-25-19(16)18)20(28)22(30)27-9-8-13(12-27)10-26-21(29)14-4-2-1-3-5-14;3*1-3-4-2;1-2-4-5-3-1;/h1-8,10,13,15,27H,9,11-12,14H2,(H,28,33)(H,29,30);1-7,11,13,25H,8-10,12H2,(H,26,29);3*1,3-4H2,2H3;1-2H,(H,4,5);/t15-;13-;;;;;/m00...../s1
• InChIKey: HDIQRRFAXHWUBB-YONGYVKJSA-N
• XLogP: 11.15
• TPSA: 221.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1288.92
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3S)-1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;tributyl(1H-pyrazol-5-yl)stannane?

The IUPAC name of N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3S)-1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;tributyl(1H-pyrazol-5-yl)stannane (CID 158445559) is N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3S)-1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;tributyl(1H-pyrazol-5-yl)stannane.

What is the SMILES notation for N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3S)-1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;tributyl(1H-pyrazol-5-yl)stannane?

The canonical SMILES for N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3S)-1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;tributyl(1H-pyrazol-5-yl)stannane is CCCC[Sn](CCCC)(CCCC)c1ccn[nH]1.O=C(NC[C@@H]1CCN(C(=O)C(=O)c2c[nH]c3c(-c4ccn[nH]4)ccc(F)c23)C1)c1ccccc1.O=C(NC[C@@H]1CCN(C(=O)C(=O)c2c[nH]c3c(Br)ccc(F)c23)C1)c1ccccc1.

What is the InChIKey of N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3S)-1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;tributyl(1H-pyrazol-5-yl)stannane?

The InChIKey is HDIQRRFAXHWUBB-YONGYVKJSA-N. The full InChI is InChI=1S/C25H22FN5O3.C22H19BrFN3O3.3C4H9.C3H3N2.Sn/c26-19-7-6-17(20-8-10-29-30-20)22-21(19)18(13-27-22)23(32)25(34)31-11-9-15(14-31)12-28-24(33)16-4-2-1-3-5-16;23-16-6-7-17(24)18-15(11-25-19(16)18)20(28)22(30)27-9-8-13(12-27)10-26-21(29)14-4-2-1-3-5-14;3*1-3-4-2;1-2-4-5-3-1;/h1-8,10,13,15,27H,9,11-12,14H2,(H,28,33)(H,29,30);1-7,11,13,25H,8-10,12H2,(H,26,29);3*1,3-4H2,2H3;1-2H,(H,4,5);/t15-;13-;;;;;/m00...../s1.

What are the key properties of N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3S)-1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;tributyl(1H-pyrazol-5-yl)stannane?

N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3S)-1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;tributyl(1H-pyrazol-5-yl)stannane has a molecular weight of 1288.92 g/mol, XLogP of 11.15, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3S)-1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;tributyl(1H-pyrazol-5-yl)stannane is sourced from PubChem (CID 158445559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).