(3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide

C20H24FN3O3S — CID 44589934

IUPAC(3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2ccccn2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIInChI=1S/C20H24FN3O3S/c21-17-6-2-1-5-15(17)13-16(22)14-19(25)24-20(18-7-3-4-10-23-18)8-11-28(26,27)12-9-20/h1-7,10,16H,8-9,11-14,22H2,(H,24,25)/t16-/m1/s1
InChIKeyKRZBFUVKDUANHY-MRXNPFEDSA-N
MW405.50 g/mol
LogP1.70
Rot. Bonds6

About (3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide

(3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide (PubChem CID 44589934) has the molecular formula C20H24FN3O3S and a molecular weight of 405.50 g/mol. Its IUPAC name is (3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide.

Molecular Properties

Compound Name(3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide
PubChem CID44589934
Molecular FormulaC20H24FN3O3S
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Name(3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2ccccn2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIInChI=1S/C20H24FN3O3S/c21-17-6-2-1-5-15(17)13-16(22)14-19(25)24-20(18-7-3-4-10-23-18)8-11-28(26,27)12-9-20/h1-7,10,16H,8-9,11-14,22H2,(H,24,25)/t16-/m1/s1
InChIKeyKRZBFUVKDUANHY-MRXNPFEDSA-N
XLogP1.70
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.70
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-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide?
The IUPAC name of (3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide (CID 44589934) is (3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide.
What is the SMILES notation for (3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide?
The canonical SMILES for (3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide is N[C@@H](CC(=O)NC1(c2ccccn2)CCS(=O)(=O)CC1)Cc1ccccc1F.
What is the InChIKey of (3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide?
The InChIKey is KRZBFUVKDUANHY-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24FN3O3S/c21-17-6-2-1-5-15(17)13-16(22)14-19(25)24-20(18-7-3-4-10-23-18)8-11-28(26,27)12-9-20/h1-7,10,16H,8-9,11-14,22H2,(H,24,25)/t16-/m1/s1.
What are the key properties of (3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide?
(3R)-3-amino-N-(1,1-dioxo-4-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide has a molecular weight of 405.50 g/mol, XLogP of 1.70, 6 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-pyridin-2-ylthian-4-yl)-4-(2-fluorophenyl)butanamide is sourced from PubChem (CID 44589934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).