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

C21H26FN4O2+ — CID 91895788

IUPAC[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyridin-4-ylphenyl)butan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccncc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H25FN4O2/c1-25(2)20(27)18(19(23)21(28)26-12-9-17(22)13-26)16-5-3-14(4-6-16)15-7-10-24-11-8-15/h3-8,10-11,17-19H,9,12-13,23H2,1-2H3/p+1/t17-,18-,19-/m0/s1
InChIKeyKZGAHFLYPCFWSN-FHWLQOOXSA-O
MW385.46 g/mol
LogP1.10
Rot. Bonds5

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

[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyridin-4-ylphenyl)butan-2-yl]azanium (PubChem CID 91895788) has the molecular formula C21H26FN4O2+ and a molecular weight of 385.46 g/mol. Its IUPAC name is [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyridin-4-ylphenyl)butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyridin-4-ylphenyl)butan-2-yl]azanium
PubChem CID91895788
Molecular FormulaC21H26FN4O2+
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyridin-4-ylphenyl)butan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccncc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H25FN4O2/c1-25(2)20(27)18(19(23)21(28)26-12-9-17(22)13-26)16-5-3-14(4-6-16)15-7-10-24-11-8-15/h3-8,10-11,17-19H,9,12-13,23H2,1-2H3/p+1/t17-,18-,19-/m0/s1
InChIKeyKZGAHFLYPCFWSN-FHWLQOOXSA-O
XLogP1.10
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyridin-4-ylphenyl)butan-2-yl]azanium?
The IUPAC name of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyridin-4-ylphenyl)butan-2-yl]azanium (CID 91895788) is [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyridin-4-ylphenyl)butan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyridin-4-ylphenyl)butan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyridin-4-ylphenyl)butan-2-yl]azanium is CN(C)C(=O)[C@@H](c1ccc(-c2ccncc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyridin-4-ylphenyl)butan-2-yl]azanium?
The InChIKey is KZGAHFLYPCFWSN-FHWLQOOXSA-O. The full InChI is InChI=1S/C21H25FN4O2/c1-25(2)20(27)18(19(23)21(28)26-12-9-17(22)13-26)16-5-3-14(4-6-16)15-7-10-24-11-8-15/h3-8,10-11,17-19H,9,12-13,23H2,1-2H3/p+1/t17-,18-,19-/m0/s1.
What are the key properties of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyridin-4-ylphenyl)butan-2-yl]azanium?
[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyridin-4-ylphenyl)butan-2-yl]azanium has a molecular weight of 385.46 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-pyridin-4-ylphenyl)butan-2-yl]azanium is sourced from PubChem (CID 91895788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).