N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

C32H31ClN8O5S — CID 122531441

About N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 122531441) has the molecular formula C32H31ClN8O5S and a molecular weight of 675.17 g/mol. Its IUPAC name is N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 122531441
• Molecular Formula: C32H31ClN8O5S
• Molecular Weight: 675.17 g/mol
• Exact Mass: 674.18
• IUPAC Name: N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• SMILES: CNC(C)C(=O)NC1CN(C(=O)CS(C)(=O)=O)c2ccc(C#N)cc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O.Cl
• InChI: InChI=1S/C32H30N8O5S.ClH/c1-20(35-2)31(42)36-25-18-38(30(41)19-46(3,44)45)28-13-12-21(15-33)14-29(28)39(32(25)43)17-24-23-9-5-7-11-27(23)40(37-24)26-10-6-4-8-22(26)16-34;/h4-14,20,25,35H,17-19H2,1-3H3,(H,36,42);1H
• InChIKey: UQFFQBQQSQHBMJ-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 181.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.17
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The IUPAC name of N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 122531441) is N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

What is the SMILES notation for N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The canonical SMILES for N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CNC(C)C(=O)NC1CN(C(=O)CS(C)(=O)=O)c2ccc(C#N)cc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O.Cl.

What is the InChIKey of N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The InChIKey is UQFFQBQQSQHBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8O5S.ClH/c1-20(35-2)31(42)36-25-18-38(30(41)19-46(3,44)45)28-13-12-21(15-33)14-29(28)39(32(25)43)17-24-23-9-5-7-11-27(23)40(37-24)26-10-6-4-8-22(26)16-34;/h4-14,20,25,35H,17-19H2,1-3H3,(H,36,42);1H.

What are the key properties of N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 675.17 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 122531441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).