1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide

C27H26BrN9O3 — CID 160794292

About 1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide

1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide (PubChem CID 160794292) has the molecular formula C27H26BrN9O3 and a molecular weight of 604.47 g/mol. Its IUPAC name is 1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide
• PubChem CID: 160794292
• Molecular Formula: C27H26BrN9O3
• Molecular Weight: 604.47 g/mol
• Exact Mass: 603.13
• IUPAC Name: 1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide
• SMILES: Cc1ncc(-c2cc3c(C(N)=O)nn(CC(=O)N4C[C@H]5C[C@H]5[C@H]4C(=O)Nc4nc(Br)ccc4C)c3c(C)n2)cn1
• InChI: InChI=1S/C27H26BrN9O3/c1-12-4-5-20(28)33-26(12)34-27(40)24-17-6-15(17)10-36(24)21(38)11-37-23-13(2)32-19(16-8-30-14(3)31-9-16)7-18(23)22(35-37)25(29)39/h4-5,7-9,15,17,24H,6,10-11H2,1-3H3,(H2,29,39)(H,33,34,40)/t15-,17-,24+/m1/s1
• InChIKey: SCFQYPXCKQYPSW-NZEOALSQSA-N
• XLogP: 2.56
• TPSA: 161.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.47
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide?

The IUPAC name of 1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide (CID 160794292) is 1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide.

What is the SMILES notation for 1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide?

The canonical SMILES for 1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide is Cc1ncc(-c2cc3c(C(N)=O)nn(CC(=O)N4C[C@H]5C[C@H]5[C@H]4C(=O)Nc4nc(Br)ccc4C)c3c(C)n2)cn1.

What is the InChIKey of 1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide?

The InChIKey is SCFQYPXCKQYPSW-NZEOALSQSA-N. The full InChI is InChI=1S/C27H26BrN9O3/c1-12-4-5-20(28)33-26(12)34-27(40)24-17-6-15(17)10-36(24)21(38)11-37-23-13(2)32-19(16-8-30-14(3)31-9-16)7-18(23)22(35-37)25(29)39/h4-5,7-9,15,17,24H,6,10-11H2,1-3H3,(H2,29,39)(H,33,34,40)/t15-,17-,24+/m1/s1.

What are the key properties of 1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide?

1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide has a molecular weight of 604.47 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 160794292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).