[(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]azanium

C20H21F2N6O+ — CID 91895758

IUPAC[(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]azanium
SMILES[NH3+][C@H](C(=O)N1CC[C@H](F)C1)[C@H](c1ccc(-c2ccc(F)cc2)cc1)c1nn[nH]n1
InChIInChI=1S/C20H20F2N6O/c21-15-7-5-13(6-8-15)12-1-3-14(4-2-12)17(19-24-26-27-25-19)18(23)20(29)28-10-9-16(22)11-28/h1-8,16-18H,9-11,23H2,(H,24,25,26,27)/p+1/t16-,17-,18-/m0/s1
InChIKeyZLBQGFAYTYPUEY-BZSNNMDCSA-O
MW399.43 g/mol
LogP1.32
Rot. Bonds5

About [(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]azanium

[(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]azanium (PubChem CID 91895758) has the molecular formula C20H21F2N6O+ and a molecular weight of 399.43 g/mol. Its IUPAC name is [(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]azanium.

Molecular Properties

Compound Name[(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]azanium
PubChem CID91895758
Molecular FormulaC20H21F2N6O+
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name[(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]azanium
SMILES[NH3+][C@H](C(=O)N1CC[C@H](F)C1)[C@H](c1ccc(-c2ccc(F)cc2)cc1)c1nn[nH]n1
InChIInChI=1S/C20H20F2N6O/c21-15-7-5-13(6-8-15)12-1-3-14(4-2-12)17(19-24-26-27-25-19)18(23)20(29)28-10-9-16(22)11-28/h1-8,16-18H,9-11,23H2,(H,24,25,26,27)/p+1/t16-,17-,18-/m0/s1
InChIKeyZLBQGFAYTYPUEY-BZSNNMDCSA-O
XLogP1.32
TPSA102.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]azanium 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

(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-{4-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}butan-1-one (12)
CID 23645673
(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(1H-1,2,3,4-tetrazol-5-ylcarbamoyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895763
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-{4-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895785
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-{4-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895846
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797060
N-[(2S)-1-oxo-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]-4-phenylbutanamide
CID 155545102
1-[(4S)-4-[3-(4-fluorophenyl)propyl-methylamino]-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2,2-diphenylethanone
CID 146676255
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138674
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(5-methyltetrazol-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139112
(2S,4R)-4-fluoro-N-[(R)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139946
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 167188099
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 169551306

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]azanium?
The IUPAC name of [(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]azanium (CID 91895758) is [(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]azanium.
What is the SMILES notation for [(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]azanium?
The canonical SMILES for [(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]azanium is [NH3+][C@H](C(=O)N1CC[C@H](F)C1)[C@H](c1ccc(-c2ccc(F)cc2)cc1)c1nn[nH]n1.
What is the InChIKey of [(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]azanium?
The InChIKey is ZLBQGFAYTYPUEY-BZSNNMDCSA-O. The full InChI is InChI=1S/C20H20F2N6O/c21-15-7-5-13(6-8-15)12-1-3-14(4-2-12)17(19-24-26-27-25-19)18(23)20(29)28-10-9-16(22)11-28/h1-8,16-18H,9-11,23H2,(H,24,25,26,27)/p+1/t16-,17-,18-/m0/s1.
What are the key properties of [(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]azanium?
[(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]azanium has a molecular weight of 399.43 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]azanium is sourced from PubChem (CID 91895758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).