[4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone

C21H21FN8O2 — CID 139347653

IUPAC[4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
SMILES[N-]=[N+]=N[C@@H](COc1ccc(C(=O)N2CC[C@H](c3ccc(F)cc3)C2)cc1)Cn1ncnn1
InChIInChI=1S/C21H21FN8O2/c22-18-5-1-15(2-6-18)17-9-10-29(11-17)21(31)16-3-7-20(8-4-16)32-13-19(26-27-23)12-30-25-14-24-28-30/h1-8,14,17,19H,9-13H2/t17-,19+/m0/s1
InChIKeyZOGOATUVBWGVIP-PKOBYXMFSA-N
MW436.45 g/mol
LogP3.20
Rot. Bonds8

About [4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone

[4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone (PubChem CID 139347653) has the molecular formula C21H21FN8O2 and a molecular weight of 436.45 g/mol. Its IUPAC name is [4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
PubChem CID139347653
Molecular FormulaC21H21FN8O2
Molecular Weight436.45 g/mol
Exact Mass436.18
IUPAC Name[4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
SMILES[N-]=[N+]=N[C@@H](COc1ccc(C(=O)N2CC[C@H](c3ccc(F)cc3)C2)cc1)Cn1ncnn1
InChIInChI=1S/C21H21FN8O2/c22-18-5-1-15(2-6-18)17-9-10-29(11-17)21(31)16-3-7-20(8-4-16)32-13-19(26-27-23)12-30-25-14-24-28-30/h1-8,14,17,19H,9-13H2/t17-,19+/m0/s1
InChIKeyZOGOATUVBWGVIP-PKOBYXMFSA-N
XLogP3.20
TPSA121.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone 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

[3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-hydroxy-3-(5-methyltetrazol-2-yl)propoxy]phenyl]methanone
CID 139347568
ethyl 2-[(2R)-3-[4-[(3R)-3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenoxy]-2-hydroxypropyl]tetrazole-5-carboxylate
CID 139351646
cyclopropyl-[4-[4-[(3R)-3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenoxy]piperidin-1-yl]methanone
CID 42116086
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 70729161
[(3S)-1-(4-ethoxybenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone
CID 57453518
(6-ethoxy-3-pyridinyl)-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone
CID 99876631
[4-[[(3S)-1-(4-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 95097674
(4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 72717452
(4-ethoxyphenyl)-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069342
(4-fluorophenyl)-[3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone
CID 75615785
[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 110639067

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone (CID 139347653) is [4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone is [N-]=[N+]=N[C@@H](COc1ccc(C(=O)N2CC[C@H](c3ccc(F)cc3)C2)cc1)Cn1ncnn1.
What is the InChIKey of [4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZOGOATUVBWGVIP-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H21FN8O2/c22-18-5-1-15(2-6-18)17-9-10-29(11-17)21(31)16-3-7-20(8-4-16)32-13-19(26-27-23)12-30-25-14-24-28-30/h1-8,14,17,19H,9-13H2/t17-,19+/m0/s1.
What are the key properties of [4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
[4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone has a molecular weight of 436.45 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 139347653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).