tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate

C30H37BrN6O7 — CID 171784415

About tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate

tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate (PubChem CID 171784415) has the molecular formula C30H37BrN6O7 and a molecular weight of 673.57 g/mol. Its IUPAC name is tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate
• PubChem CID: 171784415
• Molecular Formula: C30H37BrN6O7
• Molecular Weight: 673.57 g/mol
• Exact Mass: 672.19
• IUPAC Name: tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate
• SMILES: Cc1cc2c(C#N)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n(-c3c(C)nn(C(=O)OC(C)(C)C)c(=O)c3C)c2nc1Br
• InChI: InChI=1S/C30H37BrN6O7/c1-15-13-18-19(14-32)23(36(25(39)42-28(4,5)6)26(40)43-29(7,8)9)35(22(18)33-21(15)31)20-16(2)24(38)37(34-17(20)3)27(41)44-30(10,11)12/h13H,1-12H3
• InChIKey: SCUMBPGAMNKFJX-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 158.64 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.57
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate (CID 171784415) is tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate is Cc1cc2c(C#N)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n(-c3c(C)nn(C(=O)OC(C)(C)C)c(=O)c3C)c2nc1Br.

What is the InChIKey of tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate?

The InChIKey is SCUMBPGAMNKFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37BrN6O7/c1-15-13-18-19(14-32)23(36(25(39)42-28(4,5)6)26(40)43-29(7,8)9)35(22(18)33-21(15)31)20-16(2)24(38)37(34-17(20)3)27(41)44-30(10,11)12/h13H,1-12H3.

What are the key properties of tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate?

tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate has a molecular weight of 673.57 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-3,5-dimethyl-6-oxopyridazine-1-carboxylate is sourced from PubChem (CID 171784415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).