N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-(methylsulfonylmethyl)-1H-indazole-3-carboxamide

C17H22N4O3S — CID 58578040

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-(methylsulfonylmethyl)-1H-indazole-3-carboxamide
SMILESCS(=O)(=O)Cc1cccc2[nH]nc(C(=O)N[C@@H]3CN4CCC3CC4)c12
InChIInChI=1S/C17H22N4O3S/c1-25(23,24)10-12-3-2-4-13-15(12)16(20-19-13)17(22)18-14-9-21-7-5-11(14)6-8-21/h2-4,11,14H,5-10H2,1H3,(H,18,22)(H,19,20)/t14-/m1/s1
InChIKeyPLRHLPNRMQQXKN-CQSZACIVSA-N
MW362.46 g/mol
LogP0.93
Rot. Bonds4

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-(methylsulfonylmethyl)-1H-indazole-3-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-(methylsulfonylmethyl)-1H-indazole-3-carboxamide (PubChem CID 58578040) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-(methylsulfonylmethyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-(methylsulfonylmethyl)-1H-indazole-3-carboxamide
PubChem CID58578040
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-(methylsulfonylmethyl)-1H-indazole-3-carboxamide
SMILESCS(=O)(=O)Cc1cccc2[nH]nc(C(=O)N[C@@H]3CN4CCC3CC4)c12
InChIInChI=1S/C17H22N4O3S/c1-25(23,24)10-12-3-2-4-13-15(12)16(20-19-13)17(22)18-14-9-21-7-5-11(14)6-8-21/h2-4,11,14H,5-10H2,1H3,(H,18,22)(H,19,20)/t14-/m1/s1
InChIKeyPLRHLPNRMQQXKN-CQSZACIVSA-N
XLogP0.93
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-(methylsulfonylmethyl)-1H-indazole-3-carboxamide 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

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-bromo-4-hydroxy-1H-indazole-3-carboxamide;formic acid
CID 135589797
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-hydroxy-1H-indazole-3-carboxamide;hydrobromide
CID 67230292
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxyamino)-1H-indazole-3-carboxamide
CID 91108211
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-1H-indazole-3-carboxamide
CID 66636210
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-1H-indazole-3-carboxamide
CID 11544830
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(diethylamino)-1H-indazole-3-carboxamide;formic acid
CID 158382484
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 16659708
[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-benzylcarbamic acid
CID 67230632
[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-oxidoazanium
CID 59293315
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-phenyl-1H-indazole-3-carboxamide
CID 10363115
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-oxo-2-(propylamino)ethyl]-1H-indazole-3-carboxamide;formic acid
CID 159353619
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1H-indazole-3-carboxamide;hydrochloride
CID 67229737

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-(methylsulfonylmethyl)-1H-indazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-(methylsulfonylmethyl)-1H-indazole-3-carboxamide (CID 58578040) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-(methylsulfonylmethyl)-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-(methylsulfonylmethyl)-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-(methylsulfonylmethyl)-1H-indazole-3-carboxamide is CS(=O)(=O)Cc1cccc2[nH]nc(C(=O)N[C@@H]3CN4CCC3CC4)c12.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-(methylsulfonylmethyl)-1H-indazole-3-carboxamide?
The InChIKey is PLRHLPNRMQQXKN-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-25(23,24)10-12-3-2-4-13-15(12)16(20-19-13)17(22)18-14-9-21-7-5-11(14)6-8-21/h2-4,11,14H,5-10H2,1H3,(H,18,22)(H,19,20)/t14-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-(methylsulfonylmethyl)-1H-indazole-3-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-(methylsulfonylmethyl)-1H-indazole-3-carboxamide has a molecular weight of 362.46 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-(methylsulfonylmethyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 58578040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).