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

C27H25BrFN9O3 — CID 146404649

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

1-[2-[(1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide (PubChem CID 146404649) has the molecular formula C27H25BrFN9O3 and a molecular weight of 622.46 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide
• PubChem CID: 146404649
• Molecular Formula: C27H25BrFN9O3
• Molecular Weight: 622.46 g/mol
• Exact Mass: 621.12
• IUPAC Name: 1-[2-[(1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-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)N4[C@H](C(=O)Nc5cc(F)cc(Br)n5)C[C@@]5(C)C[C@@H]45)c3c(C)n2)cn1
• InChI: InChI=1S/C27H25BrFN9O3/c1-12-24-16(6-17(33-12)14-9-31-13(2)32-10-14)23(25(30)40)36-37(24)11-22(39)38-18(7-27(3)8-19(27)38)26(41)35-21-5-15(29)4-20(28)34-21/h4-6,9-10,18-19H,7-8,11H2,1-3H3,(H2,30,40)(H,34,35,41)/t18-,19+,27-/m0/s1
• InChIKey: ZCFGYRVKUPZJCV-CUMRGQLISA-N
• XLogP: 2.92
• TPSA: 161.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.46
LogP ≤ 5	2.92
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,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide?

The IUPAC name of 1-[2-[(1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide (CID 146404649) is 1-[2-[(1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-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,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide?

The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-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)N4[C@H](C(=O)Nc5cc(F)cc(Br)n5)C[C@@]5(C)C[C@@H]45)c3c(C)n2)cn1.

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

The InChIKey is ZCFGYRVKUPZJCV-CUMRGQLISA-N. The full InChI is InChI=1S/C27H25BrFN9O3/c1-12-24-16(6-17(33-12)14-9-31-13(2)32-10-14)23(25(30)40)36-37(24)11-22(39)38-18(7-27(3)8-19(27)38)26(41)35-21-5-15(29)4-20(28)34-21/h4-6,9-10,18-19H,7-8,11H2,1-3H3,(H2,30,40)(H,34,35,41)/t18-,19+,27-/m0/s1.

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

1-[2-[(1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide has a molecular weight of 622.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 146404649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).