3-[[5-[3-(deuteriomethylcarbamoyl)-1H-indazol-6-yl]-2-methoxypyridine-3-carbonyl]amino]-2,2-dimethylpropanoic acid

C21H23N5O5 — CID 175819792

IUPAC3-[[5-[3-(deuteriomethylcarbamoyl)-1H-indazol-6-yl]-2-methoxypyridine-3-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILES[2H]CNC(=O)c1n[nH]c2cc(-c3cnc(OC)c(C(=O)NCC(C)(C)C(=O)O)c3)ccc12
InChIInChI=1S/C21H23N5O5/c1-21(2,20(29)30)10-24-17(27)14-7-12(9-23-19(14)31-4)11-5-6-13-15(8-11)25-26-16(13)18(28)22-3/h5-9H,10H2,1-4H3,(H,22,28)(H,24,27)(H,25,26)(H,29,30)/i3D
InChIKeyYZHPTHKJJRHCAW-WFVSFCRTSA-N
MW426.45 g/mol
LogP1.83
Rot. Bonds8

About 3-[[5-[3-(deuteriomethylcarbamoyl)-1H-indazol-6-yl]-2-methoxypyridine-3-carbonyl]amino]-2,2-dimethylpropanoic acid

3-[[5-[3-(deuteriomethylcarbamoyl)-1H-indazol-6-yl]-2-methoxypyridine-3-carbonyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 175819792) has the molecular formula C21H23N5O5 and a molecular weight of 426.45 g/mol. Its IUPAC name is 3-[[5-[3-(deuteriomethylcarbamoyl)-1H-indazol-6-yl]-2-methoxypyridine-3-carbonyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[3-(deuteriomethylcarbamoyl)-1H-indazol-6-yl]-2-methoxypyridine-3-carbonyl]amino]-2,2-dimethylpropanoic acid
PubChem CID175819792
Molecular FormulaC21H23N5O5
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name3-[[5-[3-(deuteriomethylcarbamoyl)-1H-indazol-6-yl]-2-methoxypyridine-3-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILES[2H]CNC(=O)c1n[nH]c2cc(-c3cnc(OC)c(C(=O)NCC(C)(C)C(=O)O)c3)ccc12
InChIInChI=1S/C21H23N5O5/c1-21(2,20(29)30)10-24-17(27)14-7-12(9-23-19(14)31-4)11-5-6-13-15(8-11)25-26-16(13)18(28)22-3/h5-9H,10H2,1-4H3,(H,22,28)(H,24,27)(H,25,26)(H,29,30)/i3D
InChIKeyYZHPTHKJJRHCAW-WFVSFCRTSA-N
XLogP1.83
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-(deuteriomethylcarbamoyl)-1H-indazol-6-yl]-2-methoxypyridine-3-carbonyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[5-[3-(deuteriomethylcarbamoyl)-1H-indazol-6-yl]-2-methoxypyridine-3-carbonyl]amino]-2,2-dimethylpropanoic acid (CID 175819792) is 3-[[5-[3-(deuteriomethylcarbamoyl)-1H-indazol-6-yl]-2-methoxypyridine-3-carbonyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[5-[3-(deuteriomethylcarbamoyl)-1H-indazol-6-yl]-2-methoxypyridine-3-carbonyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[5-[3-(deuteriomethylcarbamoyl)-1H-indazol-6-yl]-2-methoxypyridine-3-carbonyl]amino]-2,2-dimethylpropanoic acid is [2H]CNC(=O)c1n[nH]c2cc(-c3cnc(OC)c(C(=O)NCC(C)(C)C(=O)O)c3)ccc12.
What is the InChIKey of 3-[[5-[3-(deuteriomethylcarbamoyl)-1H-indazol-6-yl]-2-methoxypyridine-3-carbonyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is YZHPTHKJJRHCAW-WFVSFCRTSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-21(2,20(29)30)10-24-17(27)14-7-12(9-23-19(14)31-4)11-5-6-13-15(8-11)25-26-16(13)18(28)22-3/h5-9H,10H2,1-4H3,(H,22,28)(H,24,27)(H,25,26)(H,29,30)/i3D.
What are the key properties of 3-[[5-[3-(deuteriomethylcarbamoyl)-1H-indazol-6-yl]-2-methoxypyridine-3-carbonyl]amino]-2,2-dimethylpropanoic acid?
3-[[5-[3-(deuteriomethylcarbamoyl)-1H-indazol-6-yl]-2-methoxypyridine-3-carbonyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 426.45 g/mol, XLogP of 1.83, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-(deuteriomethylcarbamoyl)-1H-indazol-6-yl]-2-methoxypyridine-3-carbonyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 175819792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).