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

C29H28N6O — CID 171600034

IUPAC1-[(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
SMILESCC(=O)C1C[C@H]2C[C@@H]1CN2c1ccc(-n2nc(-c3cccc4nn(C)cc34)c3cccc(C)c32)cn1
InChIInChI=1S/C29H28N6O/c1-17-6-4-8-23-28(22-7-5-9-26-25(22)16-33(3)31-26)32-35(29(17)23)20-10-11-27(30-14-20)34-15-19-12-21(34)13-24(19)18(2)36/h4-11,14,16,19,21,24H,12-13,15H2,1-3H3/t19-,21-,24?/m1/s1
InChIKeyLVVVTNWOPNXATM-MRBOTJLVSA-N
MW476.58 g/mol
LogP5.09
Rot. Bonds4

About 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

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 (PubChem CID 171600034) has the molecular formula C29H28N6O and a molecular weight of 476.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID171600034
Molecular FormulaC29H28N6O
Molecular Weight476.58 g/mol
Exact Mass476.23
IUPAC Name1-[(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
SMILESCC(=O)C1C[C@H]2C[C@@H]1CN2c1ccc(-n2nc(-c3cccc4nn(C)cc34)c3cccc(C)c32)cn1
InChIInChI=1S/C29H28N6O/c1-17-6-4-8-23-28(22-7-5-9-26-25(22)16-33(3)31-26)32-35(29(17)23)20-10-11-27(30-14-20)34-15-19-12-21(34)13-24(19)18(2)36/h4-11,14,16,19,21,24H,12-13,15H2,1-3H3/t19-,21-,24?/m1/s1
InChIKeyLVVVTNWOPNXATM-MRBOTJLVSA-N
XLogP5.09
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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-[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-[(1R,4R)-5-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 171533576
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-sulfonamide
CID 166055045
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
4-[[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]amino]pyrrolidin-2-one
CID 166054981
1-[4-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 171533639
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C1C[C@H]2C[C@@H]1CN2c1ccc(-n2nc(-c3cccc4nn(C)cc34)c3cccc(C)c32)cn1.
What is the InChIKey of 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?
The InChIKey is LVVVTNWOPNXATM-MRBOTJLVSA-N. The full InChI is InChI=1S/C29H28N6O/c1-17-6-4-8-23-28(22-7-5-9-26-25(22)16-33(3)31-26)32-35(29(17)23)20-10-11-27(30-14-20)34-15-19-12-21(34)13-24(19)18(2)36/h4-11,14,16,19,21,24H,12-13,15H2,1-3H3/t19-,21-,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 476.58 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171600034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).