(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C28H28N8O3 — CID 164517600

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 164517600) has the molecular formula C28H28N8O3 and a molecular weight of 524.59 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 164517600
• Molecular Formula: C28H28N8O3
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.23
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NCc3ncccn3)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C28H28N8O3/c1-16(37)26-20-9-18(19-12-31-17(2)32-13-19)5-6-21(20)35(34-26)15-25(38)36-22(10-28(3)11-23(28)36)27(39)33-14-24-29-7-4-8-30-24/h4-9,12-13,22-23H,10-11,14-15H2,1-3H3,(H,33,39)/t22-,23+,28-/m0/s1
• InChIKey: UXOMBIVUWWEFRH-JWZKTCGFSA-N
• XLogP: 2.49
• TPSA: 135.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 164517600) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NCc3ncccn3)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is UXOMBIVUWWEFRH-JWZKTCGFSA-N. The full InChI is InChI=1S/C28H28N8O3/c1-16(37)26-20-9-18(19-12-31-17(2)32-13-19)5-6-21(20)35(34-26)15-25(38)36-22(10-28(3)11-23(28)36)27(39)33-14-24-29-7-4-8-30-24/h4-9,12-13,22-23H,10-11,14-15H2,1-3H3,(H,33,39)/t22-,23+,28-/m0/s1.

What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 524.59 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 164517600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).