[(2S,3S)-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

C21H27FN3O2+ — CID 91895740

IUPAC[(2S,3S)-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESCc1cc(=O)n(C)cc1-c1ccc([C@H](C)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)cc1
InChIInChI=1S/C21H26FN3O2/c1-13-10-19(26)24(3)12-18(13)16-6-4-15(5-7-16)14(2)20(23)21(27)25-9-8-17(22)11-25/h4-7,10,12,14,17,20H,8-9,11,23H2,1-3H3/p+1/t14-,17-,20-/m0/s1
InChIKeyCQZYMQFYUWHDDN-VHFSOBRXSA-O
MW372.46 g/mol
LogP1.65
Rot. Bonds4

About [(2S,3S)-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

[(2S,3S)-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 91895740) has the molecular formula C21H27FN3O2+ and a molecular weight of 372.46 g/mol. Its IUPAC name is [(2S,3S)-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
PubChem CID91895740
Molecular FormulaC21H27FN3O2+
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name[(2S,3S)-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESCc1cc(=O)n(C)cc1-c1ccc([C@H](C)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)cc1
InChIInChI=1S/C21H26FN3O2/c1-13-10-19(26)24(3)12-18(13)16-6-4-15(5-7-16)14(2)20(23)21(27)25-9-8-17(22)11-25/h4-7,10,12,14,17,20H,8-9,11,23H2,1-3H3/p+1/t14-,17-,20-/m0/s1
InChIKeyCQZYMQFYUWHDDN-VHFSOBRXSA-O
XLogP1.65
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 91895740) is [(2S,3S)-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is Cc1cc(=O)n(C)cc1-c1ccc([C@H](C)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)cc1.
What is the InChIKey of [(2S,3S)-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is CQZYMQFYUWHDDN-VHFSOBRXSA-O. The full InChI is InChI=1S/C21H26FN3O2/c1-13-10-19(26)24(3)12-18(13)16-6-4-15(5-7-16)14(2)20(23)21(27)25-9-8-17(22)11-25/h4-7,10,12,14,17,20H,8-9,11,23H2,1-3H3/p+1/t14-,17-,20-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 372.46 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).