(1R,3S,5R)-2-[2-[3-acetyl-6-methyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

C23H23N5O5 — CID 118207118

About (1R,3S,5R)-2-[2-[3-acetyl-6-methyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1R,3S,5R)-2-[2-[3-acetyl-6-methyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 118207118) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-6-methyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-[3-acetyl-6-methyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
• PubChem CID: 118207118
• Molecular Formula: C23H23N5O5
• Molecular Weight: 449.47 g/mol
• Exact Mass: 449.17
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-6-methyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
• SMILES: CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)O)c2cc(C)c(OCc3ncccn3)cc12
• InChI: InChI=1S/C23H23N5O5/c1-12-6-17-15(9-19(12)33-11-20-24-4-3-5-25-20)22(13(2)29)26-27(17)10-21(30)28-16-7-14(16)8-18(28)23(31)32/h3-6,9,14,16,18H,7-8,10-11H2,1-2H3,(H,31,32)/t14-,16-,18+/m1/s1
• InChIKey: FGBVXQMRZSIPJX-KYJSFNMBSA-N
• XLogP: 1.99
• TPSA: 127.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.47
LogP ≤ 5	1.99
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-6-methyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?

The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-6-methyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 118207118) is (1R,3S,5R)-2-[2-[3-acetyl-6-methyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-6-methyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?

The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-6-methyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)O)c2cc(C)c(OCc3ncccn3)cc12.

What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-6-methyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?

The InChIKey is FGBVXQMRZSIPJX-KYJSFNMBSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-12-6-17-15(9-19(12)33-11-20-24-4-3-5-25-20)22(13(2)29)26-27(17)10-21(30)28-16-7-14(16)8-18(28)23(31)32/h3-6,9,14,16,18H,7-8,10-11H2,1-2H3,(H,31,32)/t14-,16-,18+/m1/s1.

What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-6-methyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?

(1R,3S,5R)-2-[2-[3-acetyl-6-methyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 449.47 g/mol, XLogP of 1.99, 7 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-6-methyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 118207118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).