[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chloro-4-fluorobenzoyl)-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-methylazanium

C29H31ClFN4O4+ — CID 87170559

IUPAC[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chloro-4-fluorobenzoyl)-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-methylazanium
SMILESCc1cc(N2CCC([N+](C)(C(=O)c3ccc(F)cc3Cl)[C@@H]3CCc4ccc(OC(=O)O)cc43)CC2)nc(C)n1
InChIInChI=1S/C29H30ClFN4O4/c1-17-14-27(33-18(2)32-17)34-12-10-21(11-13-34)35(3,28(36)23-8-6-20(31)15-25(23)30)26-9-5-19-4-7-22(16-24(19)26)39-29(37)38/h4,6-8,14-16,21,26H,5,9-13H2,1-3H3/p+1/t26-,35?/m1/s1
InChIKeyUPVSHPTYCBSRPI-NAVQMUAQSA-O
MW554.04 g/mol
LogP5.89
Rot. Bonds5

About [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chloro-4-fluorobenzoyl)-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-methylazanium

[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chloro-4-fluorobenzoyl)-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-methylazanium (PubChem CID 87170559) has the molecular formula C29H31ClFN4O4+ and a molecular weight of 554.04 g/mol. Its IUPAC name is [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chloro-4-fluorobenzoyl)-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-methylazanium.

Molecular Properties

Compound Name[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chloro-4-fluorobenzoyl)-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-methylazanium
PubChem CID87170559
Molecular FormulaC29H31ClFN4O4+
Molecular Weight554.04 g/mol
Exact Mass553.20
IUPAC Name[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chloro-4-fluorobenzoyl)-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-methylazanium
SMILESCc1cc(N2CCC([N+](C)(C(=O)c3ccc(F)cc3Cl)[C@@H]3CCc4ccc(OC(=O)O)cc43)CC2)nc(C)n1
InChIInChI=1S/C29H30ClFN4O4/c1-17-14-27(33-18(2)32-17)34-12-10-21(11-13-34)35(3,28(36)23-8-6-20(31)15-25(23)30)26-9-5-19-4-7-22(16-24(19)26)39-29(37)38/h4,6-8,14-16,21,26H,5,9-13H2,1-3H3/p+1/t26-,35?/m1/s1
InChIKeyUPVSHPTYCBSRPI-NAVQMUAQSA-O
XLogP5.89
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.04
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chloro-4-fluorobenzoyl)-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-methylazanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chloro-4-fluorobenzoyl)-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-methylazanium?
The IUPAC name of [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chloro-4-fluorobenzoyl)-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-methylazanium (CID 87170559) is [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chloro-4-fluorobenzoyl)-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-methylazanium.
What is the SMILES notation for [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chloro-4-fluorobenzoyl)-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-methylazanium?
The canonical SMILES for [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chloro-4-fluorobenzoyl)-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-methylazanium is Cc1cc(N2CCC([N+](C)(C(=O)c3ccc(F)cc3Cl)[C@@H]3CCc4ccc(OC(=O)O)cc43)CC2)nc(C)n1.
What is the InChIKey of [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chloro-4-fluorobenzoyl)-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-methylazanium?
The InChIKey is UPVSHPTYCBSRPI-NAVQMUAQSA-O. The full InChI is InChI=1S/C29H30ClFN4O4/c1-17-14-27(33-18(2)32-17)34-12-10-21(11-13-34)35(3,28(36)23-8-6-20(31)15-25(23)30)26-9-5-19-4-7-22(16-24(19)26)39-29(37)38/h4,6-8,14-16,21,26H,5,9-13H2,1-3H3/p+1/t26-,35?/m1/s1.
What are the key properties of [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chloro-4-fluorobenzoyl)-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-methylazanium?
[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chloro-4-fluorobenzoyl)-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-methylazanium has a molecular weight of 554.04 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chloro-4-fluorobenzoyl)-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-methylazanium is sourced from PubChem (CID 87170559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).