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

C28H34N6O3 — CID 170090067

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

(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(3-methylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 170090067) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(3-methylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(3-methylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 170090067
• Molecular Formula: C28H34N6O3
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.27
• IUPAC Name: (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(3-methylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)NCCC(C)C)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C28H34N6O3/c1-16(2)8-9-29-27(37)23-11-28(5)12-24(28)34(23)25(36)15-33-22-7-6-19(20-13-30-18(4)31-14-20)10-21(22)26(32-33)17(3)35/h6-7,10,13-14,16,23-24H,8-9,11-12,15H2,1-5H3,(H,29,37)/t23-,24?,28-/m0/s1
• InChIKey: PDCUFWYKRCADJY-LRFIKDIPSA-N
• XLogP: 3.55
• TPSA: 110.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(3-methylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 170090067) is (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(3-methylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

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

The canonical SMILES for (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(3-methylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)NCCC(C)C)c2ccc(-c3cnc(C)nc3)cc12.

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

The InChIKey is PDCUFWYKRCADJY-LRFIKDIPSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-16(2)8-9-29-27(37)23-11-28(5)12-24(28)34(23)25(36)15-33-22-7-6-19(20-13-30-18(4)31-14-20)10-21(22)26(32-33)17(3)35/h6-7,10,13-14,16,23-24H,8-9,11-12,15H2,1-5H3,(H,29,37)/t23-,24?,28-/m0/s1.

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

(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(3-methylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(3-methylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 170090067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).