methyl (1R,5S)-3-[5-(3-iodo-7-methylindazol-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

C20H19IN4O2 — CID 171600010

IUPACmethyl (1R,5S)-3-[5-(3-iodo-7-methylindazol-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1[C@H]2CN(c3ccc(-n4nc(I)c5cccc(C)c54)cn3)C[C@@H]12
InChIInChI=1S/C20H19IN4O2/c1-11-4-3-5-13-18(11)25(23-19(13)21)12-6-7-16(22-8-12)24-9-14-15(10-24)17(14)20(26)27-2/h3-8,14-15,17H,9-10H2,1-2H3/t14-,15+,17?
InChIKeyYXYJPCBPQQFFPQ-FKEKPDDDSA-N
MW474.30 g/mol
LogP3.19
Rot. Bonds3

About methyl (1R,5S)-3-[5-(3-iodo-7-methylindazol-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

methyl (1R,5S)-3-[5-(3-iodo-7-methylindazol-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 171600010) has the molecular formula C20H19IN4O2 and a molecular weight of 474.30 g/mol. Its IUPAC name is methyl (1R,5S)-3-[5-(3-iodo-7-methylindazol-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-[5-(3-iodo-7-methylindazol-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID171600010
Molecular FormulaC20H19IN4O2
Molecular Weight474.30 g/mol
Exact Mass474.06
IUPAC Namemethyl (1R,5S)-3-[5-(3-iodo-7-methylindazol-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1[C@H]2CN(c3ccc(-n4nc(I)c5cccc(C)c54)cn3)C[C@@H]12
InChIInChI=1S/C20H19IN4O2/c1-11-4-3-5-13-18(11)25(23-19(13)21)12-6-7-16(22-8-12)24-9-14-15(10-24)17(14)20(26)27-2/h3-8,14-15,17H,9-10H2,1-2H3/t14-,15+,17?
InChIKeyYXYJPCBPQQFFPQ-FKEKPDDDSA-N
XLogP3.19
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.30
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[5-[6-(hydroxymethyl)-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 166055027
tert-butyl N-[3-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 166055025
1-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 166054945
N-methyl-N-[1-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide
CID 166054951
1-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-sulfonamide
CID 166055045
3-[5-[7-methoxy-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde
CID 166097121
5-chloro-7-methyl-1-[6-[(5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-3-(2-methylindazol-4-yl)indazole;formic acid
CID 171533462
1-[4-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 171533639
1-[5-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 171533720
1-[(1R,4S)-2-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-5-yl]ethanone
CID 171600034
(1R,4S,5S)-2-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid
CID 171600018
1,3-dimethyl-8-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166055001

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-[5-(3-iodo-7-methylindazol-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl (1R,5S)-3-[5-(3-iodo-7-methylindazol-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 171600010) is methyl (1R,5S)-3-[5-(3-iodo-7-methylindazol-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-[5-(3-iodo-7-methylindazol-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-[5-(3-iodo-7-methylindazol-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is COC(=O)C1[C@H]2CN(c3ccc(-n4nc(I)c5cccc(C)c54)cn3)C[C@@H]12.
What is the InChIKey of methyl (1R,5S)-3-[5-(3-iodo-7-methylindazol-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is YXYJPCBPQQFFPQ-FKEKPDDDSA-N. The full InChI is InChI=1S/C20H19IN4O2/c1-11-4-3-5-13-18(11)25(23-19(13)21)12-6-7-16(22-8-12)24-9-14-15(10-24)17(14)20(26)27-2/h3-8,14-15,17H,9-10H2,1-2H3/t14-,15+,17?.
What are the key properties of methyl (1R,5S)-3-[5-(3-iodo-7-methylindazol-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
methyl (1R,5S)-3-[5-(3-iodo-7-methylindazol-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 474.30 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-[5-(3-iodo-7-methylindazol-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 171600010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).