[(2S,3S)-4-(cyclopropylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium

C23H26F2N3O2+ — CID 91895761

IUPAC[(2S,3S)-4-(cyclopropylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
SMILES[NH3+][C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)NC1CC1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H25F2N3O2/c24-17-7-5-15(6-8-17)14-1-3-16(4-2-14)20(22(29)27-19-9-10-19)21(26)23(30)28-12-11-18(25)13-28/h1-8,18-21H,9-13,26H2,(H,27,29)/p+1/t18-,20-,21-/m0/s1
InChIKeyDCLVRTPRACNKED-JBACZVJFSA-O
MW414.48 g/mol
LogP2.04
Rot. Bonds6

About [(2S,3S)-4-(cyclopropylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium

[(2S,3S)-4-(cyclopropylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium (PubChem CID 91895761) has the molecular formula C23H26F2N3O2+ and a molecular weight of 414.48 g/mol. Its IUPAC name is [(2S,3S)-4-(cyclopropylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-4-(cyclopropylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
PubChem CID91895761
Molecular FormulaC23H26F2N3O2+
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name[(2S,3S)-4-(cyclopropylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
SMILES[NH3+][C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)NC1CC1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H25F2N3O2/c24-17-7-5-15(6-8-17)14-1-3-16(4-2-14)20(22(29)27-19-9-10-19)21(26)23(30)28-12-11-18(25)13-28/h1-8,18-21H,9-13,26H2,(H,27,29)/p+1/t18-,20-,21-/m0/s1
InChIKeyDCLVRTPRACNKED-JBACZVJFSA-O
XLogP2.04
TPSA77.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

F 1459
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1-(2-(S)-Amino-3-biphenyl-4-YL-propionyl)-pyrrolidine-2-(S)-carbonitrile
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(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide
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(2S,3S)-2-amino-3-(4''-fluorobiphenyl-4-yl)-1-((S)-3-fluoropyrrolidin-1-yl)butan-1-one
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(2S,3S)-3-amino-2-(4''-fluorobiphenyl-4-yl)-4-((S)-3-fluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxobutanamide
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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-(cyclopropylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-4-(cyclopropylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium (CID 91895761) is [(2S,3S)-4-(cyclopropylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-4-(cyclopropylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-4-(cyclopropylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium is [NH3+][C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)NC1CC1)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of [(2S,3S)-4-(cyclopropylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The InChIKey is DCLVRTPRACNKED-JBACZVJFSA-O. The full InChI is InChI=1S/C23H25F2N3O2/c24-17-7-5-15(6-8-17)14-1-3-16(4-2-14)20(22(29)27-19-9-10-19)21(26)23(30)28-12-11-18(25)13-28/h1-8,18-21H,9-13,26H2,(H,27,29)/p+1/t18-,20-,21-/m0/s1.
What are the key properties of [(2S,3S)-4-(cyclopropylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
[(2S,3S)-4-(cyclopropylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium has a molecular weight of 414.48 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-(cyclopropylamino)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium is sourced from PubChem (CID 91895761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).