[3-(dimethylamino)azetidin-1-yl]-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methanone

C33H35N7O3S — CID 175254205

About [3-(dimethylamino)azetidin-1-yl]-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methanone

[3-(dimethylamino)azetidin-1-yl]-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methanone (PubChem CID 175254205) has the molecular formula C33H35N7O3S and a molecular weight of 609.76 g/mol. Its IUPAC name is [3-(dimethylamino)azetidin-1-yl]-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(dimethylamino)azetidin-1-yl]-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methanone
• PubChem CID: 175254205
• Molecular Formula: C33H35N7O3S
• Molecular Weight: 609.76 g/mol
• Exact Mass: 609.25
• IUPAC Name: [3-(dimethylamino)azetidin-1-yl]-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methanone
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cnn(C(=O)N4CC(N(C)C)C4)c3)c3cc(-c4ccc5c(c4)CN(C)CC5)cnc32)cc1
• InChI: InChI=1S/C33H35N7O3S/c1-22-5-9-29(10-6-22)44(42,43)40-21-31(27-16-35-39(18-27)33(41)38-19-28(20-38)36(2)3)30-14-25(15-34-32(30)40)24-8-7-23-11-12-37(4)17-26(23)13-24/h5-10,13-16,18,21,28H,11-12,17,19-20H2,1-4H3
• InChIKey: XVMYSFPWQSHSAV-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 96.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.76
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)azetidin-1-yl]-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methanone?

The IUPAC name of [3-(dimethylamino)azetidin-1-yl]-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methanone (CID 175254205) is [3-(dimethylamino)azetidin-1-yl]-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methanone.

What is the SMILES notation for [3-(dimethylamino)azetidin-1-yl]-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methanone?

The canonical SMILES for [3-(dimethylamino)azetidin-1-yl]-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methanone is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(C(=O)N4CC(N(C)C)C4)c3)c3cc(-c4ccc5c(c4)CN(C)CC5)cnc32)cc1.

What is the InChIKey of [3-(dimethylamino)azetidin-1-yl]-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methanone?

The InChIKey is XVMYSFPWQSHSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O3S/c1-22-5-9-29(10-6-22)44(42,43)40-21-31(27-16-35-39(18-27)33(41)38-19-28(20-38)36(2)3)30-14-25(15-34-32(30)40)24-8-7-23-11-12-37(4)17-26(23)13-24/h5-10,13-16,18,21,28H,11-12,17,19-20H2,1-4H3.

What are the key properties of [3-(dimethylamino)azetidin-1-yl]-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methanone?

[3-(dimethylamino)azetidin-1-yl]-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methanone has a molecular weight of 609.76 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(dimethylamino)azetidin-1-yl]-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methanone is sourced from PubChem (CID 175254205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).