(3R)-3-amino-N-[1,1-dioxo-4-(3-pyridin-4-ylphenyl)thian-4-yl]-4-(2-fluorophenyl)butanamide

C26H28FN3O3S — CID 71457760

IUPAC(3R)-3-amino-N-[1,1-dioxo-4-(3-pyridin-4-ylphenyl)thian-4-yl]-4-(2-fluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2cccc(-c3ccncc3)c2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIInChI=1S/C26H28FN3O3S/c27-24-7-2-1-4-21(24)17-23(28)18-25(31)30-26(10-14-34(32,33)15-11-26)22-6-3-5-20(16-22)19-8-12-29-13-9-19/h1-9,12-13,16,23H,10-11,14-15,17-18,28H2,(H,30,31)/t23-/m1/s1
InChIKeyZFXAUJOJAPHVOV-HSZRJFAPSA-N
MW481.59 g/mol
LogP3.37
Rot. Bonds7

About (3R)-3-amino-N-[1,1-dioxo-4-(3-pyridin-4-ylphenyl)thian-4-yl]-4-(2-fluorophenyl)butanamide

(3R)-3-amino-N-[1,1-dioxo-4-(3-pyridin-4-ylphenyl)thian-4-yl]-4-(2-fluorophenyl)butanamide (PubChem CID 71457760) has the molecular formula C26H28FN3O3S and a molecular weight of 481.59 g/mol. Its IUPAC name is (3R)-3-amino-N-[1,1-dioxo-4-(3-pyridin-4-ylphenyl)thian-4-yl]-4-(2-fluorophenyl)butanamide.

Molecular Properties

Compound Name(3R)-3-amino-N-[1,1-dioxo-4-(3-pyridin-4-ylphenyl)thian-4-yl]-4-(2-fluorophenyl)butanamide
PubChem CID71457760
Molecular FormulaC26H28FN3O3S
Molecular Weight481.59 g/mol
Exact Mass481.18
IUPAC Name(3R)-3-amino-N-[1,1-dioxo-4-(3-pyridin-4-ylphenyl)thian-4-yl]-4-(2-fluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2cccc(-c3ccncc3)c2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIInChI=1S/C26H28FN3O3S/c27-24-7-2-1-4-21(24)17-23(28)18-25(31)30-26(10-14-34(32,33)15-11-26)22-6-3-5-20(16-22)19-8-12-29-13-9-19/h1-9,12-13,16,23H,10-11,14-15,17-18,28H2,(H,30,31)/t23-/m1/s1
InChIKeyZFXAUJOJAPHVOV-HSZRJFAPSA-N
XLogP3.37
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[1,1-dioxo-4-(3-pyridin-4-ylphenyl)thian-4-yl]-4-(2-fluorophenyl)butanamide?
The IUPAC name of (3R)-3-amino-N-[1,1-dioxo-4-(3-pyridin-4-ylphenyl)thian-4-yl]-4-(2-fluorophenyl)butanamide (CID 71457760) is (3R)-3-amino-N-[1,1-dioxo-4-(3-pyridin-4-ylphenyl)thian-4-yl]-4-(2-fluorophenyl)butanamide.
What is the SMILES notation for (3R)-3-amino-N-[1,1-dioxo-4-(3-pyridin-4-ylphenyl)thian-4-yl]-4-(2-fluorophenyl)butanamide?
The canonical SMILES for (3R)-3-amino-N-[1,1-dioxo-4-(3-pyridin-4-ylphenyl)thian-4-yl]-4-(2-fluorophenyl)butanamide is N[C@@H](CC(=O)NC1(c2cccc(-c3ccncc3)c2)CCS(=O)(=O)CC1)Cc1ccccc1F.
What is the InChIKey of (3R)-3-amino-N-[1,1-dioxo-4-(3-pyridin-4-ylphenyl)thian-4-yl]-4-(2-fluorophenyl)butanamide?
The InChIKey is ZFXAUJOJAPHVOV-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H28FN3O3S/c27-24-7-2-1-4-21(24)17-23(28)18-25(31)30-26(10-14-34(32,33)15-11-26)22-6-3-5-20(16-22)19-8-12-29-13-9-19/h1-9,12-13,16,23H,10-11,14-15,17-18,28H2,(H,30,31)/t23-/m1/s1.
What are the key properties of (3R)-3-amino-N-[1,1-dioxo-4-(3-pyridin-4-ylphenyl)thian-4-yl]-4-(2-fluorophenyl)butanamide?
(3R)-3-amino-N-[1,1-dioxo-4-(3-pyridin-4-ylphenyl)thian-4-yl]-4-(2-fluorophenyl)butanamide has a molecular weight of 481.59 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-[1,1-dioxo-4-(3-pyridin-4-ylphenyl)thian-4-yl]-4-(2-fluorophenyl)butanamide is sourced from PubChem (CID 71457760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).