(1R,3S)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

C22H23N5O4 — CID 155064899

About (1R,3S)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1R,3S)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 155064899) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is (1R,3S)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3S)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
• PubChem CID: 155064899
• Molecular Formula: C22H23N5O4
• Molecular Weight: 421.46 g/mol
• Exact Mass: 421.18
• IUPAC Name: (1R,3S)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
• SMILES: Cc1ncc(-c2ccc3c(c2)c(C(C)O)nn3CC(=O)N2[C@@H]3CC3C[C@H]2C(=O)O)cn1
• InChI: InChI=1S/C22H23N5O4/c1-11(28)21-16-5-13(15-8-23-12(2)24-9-15)3-4-17(16)26(25-21)10-20(29)27-18-6-14(18)7-19(27)22(30)31/h3-5,8-9,11,14,18-19,28H,6-7,10H2,1-2H3,(H,30,31)/t11?,14?,18-,19+/m1/s1
• InChIKey: SWWNSGSECHLDGA-QQLWWFSUSA-N
• XLogP: 1.93
• TPSA: 121.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.46
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?

The IUPAC name of (1R,3S)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 155064899) is (1R,3S)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

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

The canonical SMILES for (1R,3S)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is Cc1ncc(-c2ccc3c(c2)c(C(C)O)nn3CC(=O)N2[C@@H]3CC3C[C@H]2C(=O)O)cn1.

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

The InChIKey is SWWNSGSECHLDGA-QQLWWFSUSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-11(28)21-16-5-13(15-8-23-12(2)24-9-15)3-4-17(16)26(25-21)10-20(29)27-18-6-14(18)7-19(27)22(30)31/h3-5,8-9,11,14,18-19,28H,6-7,10H2,1-2H3,(H,30,31)/t11?,14?,18-,19+/m1/s1.

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

(1R,3S)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 421.46 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 155064899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).