(3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid

C20H16F2N2O4S — CID 68607579

IUPAC(3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1cccs1
InChIInChI=1S/C20H16F2N2O4S/c21-14-6-5-12(9-15(14)22)11-24-7-1-3-13(20(24)28)19(27)23-16(10-18(25)26)17-4-2-8-29-17/h1-9,16H,10-11H2,(H,23,27)(H,25,26)/t16-/m1/s1
InChIKeyBIWJUOJYWOHVLC-MRXNPFEDSA-N
MW418.42 g/mol
LogP3.18
Rot. Bonds7

About (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid

(3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 68607579) has the molecular formula C20H16F2N2O4S and a molecular weight of 418.42 g/mol. Its IUPAC name is (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
PubChem CID68607579
Molecular FormulaC20H16F2N2O4S
Molecular Weight418.42 g/mol
Exact Mass418.08
IUPAC Name(3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1cccs1
InChIInChI=1S/C20H16F2N2O4S/c21-14-6-5-12(9-15(14)22)11-24-7-1-3-13(20(24)28)19(27)23-16(10-18(25)26)17-4-2-8-29-17/h1-9,16H,10-11H2,(H,23,27)(H,25,26)/t16-/m1/s1
InChIKeyBIWJUOJYWOHVLC-MRXNPFEDSA-N
XLogP3.18
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid (CID 68607579) is (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid is O=C(O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1cccs1.
What is the InChIKey of (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is BIWJUOJYWOHVLC-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H16F2N2O4S/c21-14-6-5-12(9-15(14)22)11-24-7-1-3-13(20(24)28)19(27)23-16(10-18(25)26)17-4-2-8-29-17/h1-9,16H,10-11H2,(H,23,27)(H,25,26)/t16-/m1/s1.
What are the key properties of (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid?
(3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 418.42 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 68607579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).