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

C30H36N6O4 — CID 72720977

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R)-3,3-dimethylcyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72720977) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R)-3,3-dimethylcyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R)-3,3-dimethylcyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 72720977
• Molecular Formula: C30H36N6O4
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.28
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R)-3,3-dimethylcyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@@H]2CCCC(C)(C)C2)c2ccc(OCc3ncccn3)cc12
• InChI: InChI=1S/C30H36N6O4/c1-18(37)28-22-14-21(40-17-26-31-10-5-11-32-26)7-8-23(22)35(34-28)16-27(38)36-24-12-19(24)13-25(36)29(39)33-20-6-4-9-30(2,3)15-20/h5,7-8,10-11,14,19-20,24-25H,4,6,9,12-13,15-17H2,1-3H3,(H,33,39)/t19-,20-,24-,25+/m1/s1
• InChIKey: WKEGIYKQFOGCHW-OUYJLQGDSA-N
• XLogP: 3.68
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R)-3,3-dimethylcyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72720977) is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R)-3,3-dimethylcyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

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

The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R)-3,3-dimethylcyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@@H]2CCCC(C)(C)C2)c2ccc(OCc3ncccn3)cc12.

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

The InChIKey is WKEGIYKQFOGCHW-OUYJLQGDSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-18(37)28-22-14-21(40-17-26-31-10-5-11-32-26)7-8-23(22)35(34-28)16-27(38)36-24-12-19(24)13-25(36)29(39)33-20-6-4-9-30(2,3)15-20/h5,7-8,10-11,14,19-20,24-25H,4,6,9,12-13,15-17H2,1-3H3,(H,33,39)/t19-,20-,24-,25+/m1/s1.

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R)-3,3-dimethylcyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 544.66 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R)-3,3-dimethylcyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72720977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).