[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrazol-1-ylphenyl)butan-2-yl]azanium

C17H22FN4O+ — CID 91895811

IUPAC[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrazol-1-ylphenyl)butan-2-yl]azanium
SMILESC[C@@H](c1ccc(-n2cccn2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C17H21FN4O/c1-12(16(19)17(23)21-10-7-14(18)11-21)13-3-5-15(6-4-13)22-9-2-8-20-22/h2-6,8-9,12,14,16H,7,10-11,19H2,1H3/p+1/t12-,14-,16-/m0/s1
InChIKeyNYQGVZWFWZWOGA-NOLJZWGESA-O
MW317.39 g/mol
LogP1.16
Rot. Bonds4

About [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrazol-1-ylphenyl)butan-2-yl]azanium

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrazol-1-ylphenyl)butan-2-yl]azanium (PubChem CID 91895811) has the molecular formula C17H22FN4O+ and a molecular weight of 317.39 g/mol. Its IUPAC name is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrazol-1-ylphenyl)butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrazol-1-ylphenyl)butan-2-yl]azanium
PubChem CID91895811
Molecular FormulaC17H22FN4O+
Molecular Weight317.39 g/mol
Exact Mass317.18
IUPAC Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrazol-1-ylphenyl)butan-2-yl]azanium
SMILESC[C@@H](c1ccc(-n2cccn2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C17H21FN4O/c1-12(16(19)17(23)21-10-7-14(18)11-21)13-3-5-15(6-4-13)22-9-2-8-20-22/h2-6,8-9,12,14,16H,7,10-11,19H2,1H3/p+1/t12-,14-,16-/m0/s1
InChIKeyNYQGVZWFWZWOGA-NOLJZWGESA-O
XLogP1.16
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrazol-1-ylphenyl)butan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrazol-1-ylphenyl)butan-2-yl]azanium (CID 91895811) is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrazol-1-ylphenyl)butan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrazol-1-ylphenyl)butan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrazol-1-ylphenyl)butan-2-yl]azanium is C[C@@H](c1ccc(-n2cccn2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrazol-1-ylphenyl)butan-2-yl]azanium?
The InChIKey is NYQGVZWFWZWOGA-NOLJZWGESA-O. The full InChI is InChI=1S/C17H21FN4O/c1-12(16(19)17(23)21-10-7-14(18)11-21)13-3-5-15(6-4-13)22-9-2-8-20-22/h2-6,8-9,12,14,16H,7,10-11,19H2,1H3/p+1/t12-,14-,16-/m0/s1.
What are the key properties of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrazol-1-ylphenyl)butan-2-yl]azanium?
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrazol-1-ylphenyl)butan-2-yl]azanium has a molecular weight of 317.39 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrazol-1-ylphenyl)butan-2-yl]azanium is sourced from PubChem (CID 91895811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).