[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrimidin-5-ylphenyl)butan-2-yl]azanium

C18H22FN4O+ — CID 91895816

IUPAC[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrimidin-5-ylphenyl)butan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cncnc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C18H21FN4O/c1-12(17(20)18(24)23-7-6-16(19)10-23)13-2-4-14(5-3-13)15-8-21-11-22-9-15/h2-5,8-9,11-12,16-17H,6-7,10,20H2,1H3/p+1/t12-,16-,17-/m0/s1
InChIKeyGZGFXEZECQSUJX-ZLIFDBKOSA-O
MW329.40 g/mol
LogP1.43
Rot. Bonds4

About [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrimidin-5-ylphenyl)butan-2-yl]azanium

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrimidin-5-ylphenyl)butan-2-yl]azanium (PubChem CID 91895816) has the molecular formula C18H22FN4O+ and a molecular weight of 329.40 g/mol. Its IUPAC name is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrimidin-5-ylphenyl)butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrimidin-5-ylphenyl)butan-2-yl]azanium
PubChem CID91895816
Molecular FormulaC18H22FN4O+
Molecular Weight329.40 g/mol
Exact Mass329.18
IUPAC Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrimidin-5-ylphenyl)butan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cncnc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C18H21FN4O/c1-12(17(20)18(24)23-7-6-16(19)10-23)13-2-4-14(5-3-13)15-8-21-11-22-9-15/h2-5,8-9,11-12,16-17H,6-7,10,20H2,1H3/p+1/t12-,16-,17-/m0/s1
InChIKeyGZGFXEZECQSUJX-ZLIFDBKOSA-O
XLogP1.43
TPSA73.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.43
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-pyrimidin-5-ylphenyl)butan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrimidin-5-ylphenyl)butan-2-yl]azanium (CID 91895816) is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrimidin-5-ylphenyl)butan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrimidin-5-ylphenyl)butan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrimidin-5-ylphenyl)butan-2-yl]azanium is C[C@@H](c1ccc(-c2cncnc2)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-pyrimidin-5-ylphenyl)butan-2-yl]azanium?
The InChIKey is GZGFXEZECQSUJX-ZLIFDBKOSA-O. The full InChI is InChI=1S/C18H21FN4O/c1-12(17(20)18(24)23-7-6-16(19)10-23)13-2-4-14(5-3-13)15-8-21-11-22-9-15/h2-5,8-9,11-12,16-17H,6-7,10,20H2,1H3/p+1/t12-,16-,17-/m0/s1.
What are the key properties of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrimidin-5-ylphenyl)butan-2-yl]azanium?
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyrimidin-5-ylphenyl)butan-2-yl]azanium has a molecular weight of 329.40 g/mol, XLogP of 1.43, 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-pyrimidin-5-ylphenyl)butan-2-yl]azanium is sourced from PubChem (CID 91895816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).