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

C19H23FN3O+ — CID 91895814

IUPAC[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyridin-3-ylphenyl)butan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccnc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C19H22FN3O/c1-13(18(21)19(24)23-10-8-17(20)12-23)14-4-6-15(7-5-14)16-3-2-9-22-11-16/h2-7,9,11,13,17-18H,8,10,12,21H2,1H3/p+1/t13-,17-,18-/m0/s1
InChIKeyARIQBOWBJJWUIJ-KKXDTOCCSA-O
MW328.41 g/mol
LogP2.03
Rot. Bonds4

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

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyridin-3-ylphenyl)butan-2-yl]azanium (PubChem CID 91895814) has the molecular formula C19H23FN3O+ and a molecular weight of 328.41 g/mol. Its IUPAC name is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyridin-3-ylphenyl)butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyridin-3-ylphenyl)butan-2-yl]azanium
PubChem CID91895814
Molecular FormulaC19H23FN3O+
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyridin-3-ylphenyl)butan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccnc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C19H22FN3O/c1-13(18(21)19(24)23-10-8-17(20)12-23)14-4-6-15(7-5-14)16-3-2-9-22-11-16/h2-7,9,11,13,17-18H,8,10,12,21H2,1H3/p+1/t13-,17-,18-/m0/s1
InChIKeyARIQBOWBJJWUIJ-KKXDTOCCSA-O
XLogP2.03
TPSA60.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium
CID 91895835
[(2S,3S)-3-[4-[acetyl(methyl)amino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
CID 23647710
(2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 11777801
3-[3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid
CID 135518358
5-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-(4-fluorophenyl)pyridin-2-one
CID 23645425
3-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]pyridine
CID 11602342
3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutanoic acid
CID 67555992
2-amino-2-(4-pyridin-3-ylphenyl)acetic acid
CID 77129112
N-cyclopentyl-2-[[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]amino]acetamide
CID 97334723
(4-fluoropiperidin-1-yl)-pyridin-3-ylmethanone
CID 150696190
1-[(1R,2R)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-4-[(4-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 124968901
(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-(2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 156605241

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyridin-3-ylphenyl)butan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyridin-3-ylphenyl)butan-2-yl]azanium (CID 91895814) is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyridin-3-ylphenyl)butan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyridin-3-ylphenyl)butan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyridin-3-ylphenyl)butan-2-yl]azanium is C[C@@H](c1ccc(-c2cccnc2)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-pyridin-3-ylphenyl)butan-2-yl]azanium?
The InChIKey is ARIQBOWBJJWUIJ-KKXDTOCCSA-O. The full InChI is InChI=1S/C19H22FN3O/c1-13(18(21)19(24)23-10-8-17(20)12-23)14-4-6-15(7-5-14)16-3-2-9-22-11-16/h2-7,9,11,13,17-18H,8,10,12,21H2,1H3/p+1/t13-,17-,18-/m0/s1.
What are the key properties of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyridin-3-ylphenyl)butan-2-yl]azanium?
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyridin-3-ylphenyl)butan-2-yl]azanium has a molecular weight of 328.41 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyridin-3-ylphenyl)butan-2-yl]azanium is sourced from PubChem (CID 91895814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).