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

C23H23N5O5 — CID 90019279

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)O)c2ccc(OC(C)c3ncccn3)cc12
InChIInChI=1S/C23H23N5O5/c1-12(29)21-16-10-15(33-13(2)22-24-6-3-7-25-22)4-5-17(16)27(26-21)11-20(30)28-18-8-14(18)9-19(28)23(31)32/h3-7,10,13-14,18-19H,8-9,11H2,1-2H3,(H,31,32)/t13?,14-,18-,19+/m1/s1
InChIKeyJPJPCAXXLCLDSA-SLHDDKBHSA-N
MW449.47 g/mol
LogP2.24
Rot. Bonds7

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 90019279) 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-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID90019279
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)O)c2ccc(OC(C)c3ncccn3)cc12
InChIInChI=1S/C23H23N5O5/c1-12(29)21-16-10-15(33-13(2)22-24-6-3-7-25-22)4-5-17(16)27(26-21)11-20(30)28-18-8-14(18)9-19(28)23(31)32/h3-7,10,13-14,18-19H,8-9,11H2,1-2H3,(H,31,32)/t13?,14-,18-,19+/m1/s1
InChIKeyJPJPCAXXLCLDSA-SLHDDKBHSA-N
XLogP2.24
TPSA127.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 90019279) is (1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)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-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)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)c2ccc(OC(C)c3ncccn3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is JPJPCAXXLCLDSA-SLHDDKBHSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-12(29)21-16-10-15(33-13(2)22-24-6-3-7-25-22)4-5-17(16)27(26-21)11-20(30)28-18-8-14(18)9-19(28)23(31)32/h3-7,10,13-14,18-19H,8-9,11H2,1-2H3,(H,31,32)/t13?,14-,18-,19+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 449.47 g/mol, XLogP of 2.24, 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-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 90019279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).