1-[1-[1-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-cyclopropyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[3-cyclopropyl-1-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-3-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one

C52H54N14O4S — CID 157357483

About 1-[1-[1-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-cyclopropyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[3-cyclopropyl-1-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-3-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one

1-[1-[1-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-cyclopropyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[3-cyclopropyl-1-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-3-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one (PubChem CID 157357483) has the molecular formula C52H54N14O4S and a molecular weight of 971.16 g/mol. Its IUPAC name is 1-[1-[1-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-cyclopropyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[3-cyclopropyl-1-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-3-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[1-[1-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-cyclopropyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[3-cyclopropyl-1-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-3-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one
• PubChem CID: 157357483
• Molecular Formula: C52H54N14O4S
• Molecular Weight: 971.16 g/mol
• Exact Mass: 970.42
• IUPAC Name: 1-[1-[1-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-cyclopropyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[3-cyclopropyl-1-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-3-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one
• SMILES: CCC(=O)N1CCn2c(C3CC3)nc(-c3c[nH]c4cc(-c5cnn(C)c5)ncc34)c2C1.CCC(=O)N1CCn2c(C3CC3)nc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(-c5cnn(C)c5)ncc34)c2C1
• InChI: InChI=1S/C29H29N7O3S.C23H25N7O/c1-3-27(37)34-11-12-35-26(18-34)28(32-29(35)19-9-10-19)23-17-36(40(38,39)21-7-5-4-6-8-21)25-13-24(30-15-22(23)25)20-14-31-33(2)16-20;1-3-21(31)29-6-7-30-20(13-29)22(27-23(30)14-4-5-14)17-11-25-19-8-18(24-10-16(17)19)15-9-26-28(2)12-15/h4-8,13-17,19H,3,9-12,18H2,1-2H3;8-12,14,25H,3-7,13H2,1-2H3
• InChIKey: BIGJWKDLYSQWRL-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 192.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.16
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-cyclopropyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[3-cyclopropyl-1-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-3-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?

The IUPAC name of 1-[1-[1-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-cyclopropyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[3-cyclopropyl-1-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-3-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one (CID 157357483) is 1-[1-[1-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-cyclopropyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[3-cyclopropyl-1-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-3-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one.

What is the SMILES notation for 1-[1-[1-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-cyclopropyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[3-cyclopropyl-1-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-3-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?

The canonical SMILES for 1-[1-[1-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-cyclopropyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[3-cyclopropyl-1-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-3-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one is CCC(=O)N1CCn2c(C3CC3)nc(-c3c[nH]c4cc(-c5cnn(C)c5)ncc34)c2C1.CCC(=O)N1CCn2c(C3CC3)nc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(-c5cnn(C)c5)ncc34)c2C1.

What is the InChIKey of 1-[1-[1-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-cyclopropyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[3-cyclopropyl-1-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-3-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?

The InChIKey is BIGJWKDLYSQWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3S.C23H25N7O/c1-3-27(37)34-11-12-35-26(18-34)28(32-29(35)19-9-10-19)23-17-36(40(38,39)21-7-5-4-6-8-21)25-13-24(30-15-22(23)25)20-14-31-33(2)16-20;1-3-21(31)29-6-7-30-20(13-29)22(27-23(30)14-4-5-14)17-11-25-19-8-18(24-10-16(17)19)15-9-26-28(2)12-15/h4-8,13-17,19H,3,9-12,18H2,1-2H3;8-12,14,25H,3-7,13H2,1-2H3.

What are the key properties of 1-[1-[1-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-cyclopropyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[3-cyclopropyl-1-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-3-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?

1-[1-[1-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-cyclopropyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[3-cyclopropyl-1-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-3-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one has a molecular weight of 971.16 g/mol, XLogP of 7.62, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-cyclopropyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[3-cyclopropyl-1-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-3-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 157357483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).