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

C19H23FN3O+ — CID 91895815

IUPAC[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyridin-4-ylphenyl)butan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2ccncc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C19H22FN3O/c1-13(18(21)19(24)23-11-8-17(20)12-23)14-2-4-15(5-3-14)16-6-9-22-10-7-16/h2-7,9-10,13,17-18H,8,11-12,21H2,1H3/p+1/t13-,17-,18-/m0/s1
InChIKeySQHWWYKSRGJAKT-KKXDTOCCSA-O
MW328.41 g/mol
LogP2.03
Rot. Bonds4

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

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyridin-4-ylphenyl)butan-2-yl]azanium (PubChem CID 91895815) 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-4-ylphenyl)butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyridin-4-ylphenyl)butan-2-yl]azanium
PubChem CID91895815
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-4-ylphenyl)butan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2ccncc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C19H22FN3O/c1-13(18(21)19(24)23-11-8-17(20)12-23)14-2-4-15(5-3-14)16-6-9-22-10-7-16/h2-7,9-10,13,17-18H,8,11-12,21H2,1H3/p+1/t13-,17-,18-/m0/s1
InChIKeySQHWWYKSRGJAKT-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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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyridin-4-ylphenyl)butan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyridin-4-ylphenyl)butan-2-yl]azanium (CID 91895815) is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyridin-4-ylphenyl)butan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyridin-4-ylphenyl)butan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyridin-4-ylphenyl)butan-2-yl]azanium is C[C@@H](c1ccc(-c2ccncc2)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-4-ylphenyl)butan-2-yl]azanium?
The InChIKey is SQHWWYKSRGJAKT-KKXDTOCCSA-O. The full InChI is InChI=1S/C19H22FN3O/c1-13(18(21)19(24)23-11-8-17(20)12-23)14-2-4-15(5-3-14)16-6-9-22-10-7-16/h2-7,9-10,13,17-18H,8,11-12,21H2,1H3/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-4-ylphenyl)butan-2-yl]azanium?
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyridin-4-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-4-ylphenyl)butan-2-yl]azanium is sourced from PubChem (CID 91895815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).