(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C₂₈H₂₇BrN₈O₅ — CID 167316881

About (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 167316881) has the molecular formula C₂₈H₂₇BrN₈O₅ and a molecular weight of 635.48 g/mol. Its IUPAC name is (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 167316881
• Molecular Formula: C₂₈H₂₇BrN₈O₅
• Molecular Weight: 635.48 g/mol
• Exact Mass: 634.13
• IUPAC Name: (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3CO)C[C@@]3(CO)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C28H27BrN8O5/c1-14(40)25-18-5-19(17-8-30-15(2)31-9-17)32-10-21(18)36(35-25)11-24(41)37-20(6-28(13-39)7-22(28)37)27(42)34-26-16(12-38)3-4-23(29)33-26/h3-5,8-10,20,22,38-39H,6-7,11-13H2,1-2H3,(H,33,34,42)/t20-,22+,28-/m0/s1
• InChIKey: DFPZHFQPVHBWNZ-PGKWVRKKSA-N
• XLogP: 2.04
• TPSA: 176.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.48
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 167316881) is (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3CO)C[C@@]3(CO)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is DFPZHFQPVHBWNZ-PGKWVRKKSA-N. The full InChI is InChI=1S/C28H27BrN8O5/c1-14(40)25-18-5-19(17-8-30-15(2)31-9-17)32-10-21(18)36(35-25)11-24(41)37-20(6-28(13-39)7-22(28)37)27(42)34-26-16(12-38)3-4-23(29)33-26/h3-5,8-10,20,22,38-39H,6-7,11-13H2,1-2H3,(H,33,34,42)/t20-,22+,28-/m0/s1.

What are the key properties of (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 635.48 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 167316881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167316881 — identifiers, structure, computed properties (public domain)

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