3-[[6-[[4-[(3,4-difluorophenyl)carbamoyl]-3-methyl-1,2-thiazol-5-yl]amino]pyrazine-2-carbonyl]amino]propanoic acid

C19H16F2N6O4S — CID 118288151

IUPAC3-[[6-[[4-[(3,4-difluorophenyl)carbamoyl]-3-methyl-1,2-thiazol-5-yl]amino]pyrazine-2-carbonyl]amino]propanoic acid
SMILESCc1nsc(Nc2cncc(C(=O)NCCC(=O)O)n2)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H16F2N6O4S/c1-9-16(18(31)24-10-2-3-11(20)12(21)6-10)19(32-27-9)26-14-8-22-7-13(25-14)17(30)23-5-4-15(28)29/h2-3,6-8H,4-5H2,1H3,(H,23,30)(H,24,31)(H,25,26)(H,28,29)
InChIKeyWMWXKZWPFZEEBM-UHFFFAOYSA-N
MW462.44 g/mol
LogP2.72
Rot. Bonds8

About 3-[[6-[[4-[(3,4-difluorophenyl)carbamoyl]-3-methyl-1,2-thiazol-5-yl]amino]pyrazine-2-carbonyl]amino]propanoic acid

3-[[6-[[4-[(3,4-difluorophenyl)carbamoyl]-3-methyl-1,2-thiazol-5-yl]amino]pyrazine-2-carbonyl]amino]propanoic acid (PubChem CID 118288151) has the molecular formula C19H16F2N6O4S and a molecular weight of 462.44 g/mol. Its IUPAC name is 3-[[6-[[4-[(3,4-difluorophenyl)carbamoyl]-3-methyl-1,2-thiazol-5-yl]amino]pyrazine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-[[4-[(3,4-difluorophenyl)carbamoyl]-3-methyl-1,2-thiazol-5-yl]amino]pyrazine-2-carbonyl]amino]propanoic acid
PubChem CID118288151
Molecular FormulaC19H16F2N6O4S
Molecular Weight462.44 g/mol
Exact Mass462.09
IUPAC Name3-[[6-[[4-[(3,4-difluorophenyl)carbamoyl]-3-methyl-1,2-thiazol-5-yl]amino]pyrazine-2-carbonyl]amino]propanoic acid
SMILESCc1nsc(Nc2cncc(C(=O)NCCC(=O)O)n2)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H16F2N6O4S/c1-9-16(18(31)24-10-2-3-11(20)12(21)6-10)19(32-27-9)26-14-8-22-7-13(25-14)17(30)23-5-4-15(28)29/h2-3,6-8H,4-5H2,1H3,(H,23,30)(H,24,31)(H,25,26)(H,28,29)
InChIKeyWMWXKZWPFZEEBM-UHFFFAOYSA-N
XLogP2.72
TPSA146.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[4-[(3,4-difluorophenyl)carbamoyl]-3-methyl-1,2-thiazol-5-yl]amino]pyrazine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[6-[[4-[(3,4-difluorophenyl)carbamoyl]-3-methyl-1,2-thiazol-5-yl]amino]pyrazine-2-carbonyl]amino]propanoic acid (CID 118288151) is 3-[[6-[[4-[(3,4-difluorophenyl)carbamoyl]-3-methyl-1,2-thiazol-5-yl]amino]pyrazine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-[[4-[(3,4-difluorophenyl)carbamoyl]-3-methyl-1,2-thiazol-5-yl]amino]pyrazine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[6-[[4-[(3,4-difluorophenyl)carbamoyl]-3-methyl-1,2-thiazol-5-yl]amino]pyrazine-2-carbonyl]amino]propanoic acid is Cc1nsc(Nc2cncc(C(=O)NCCC(=O)O)n2)c1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 3-[[6-[[4-[(3,4-difluorophenyl)carbamoyl]-3-methyl-1,2-thiazol-5-yl]amino]pyrazine-2-carbonyl]amino]propanoic acid?
The InChIKey is WMWXKZWPFZEEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O4S/c1-9-16(18(31)24-10-2-3-11(20)12(21)6-10)19(32-27-9)26-14-8-22-7-13(25-14)17(30)23-5-4-15(28)29/h2-3,6-8H,4-5H2,1H3,(H,23,30)(H,24,31)(H,25,26)(H,28,29).
What are the key properties of 3-[[6-[[4-[(3,4-difluorophenyl)carbamoyl]-3-methyl-1,2-thiazol-5-yl]amino]pyrazine-2-carbonyl]amino]propanoic acid?
3-[[6-[[4-[(3,4-difluorophenyl)carbamoyl]-3-methyl-1,2-thiazol-5-yl]amino]pyrazine-2-carbonyl]amino]propanoic acid has a molecular weight of 462.44 g/mol, XLogP of 2.72, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[4-[(3,4-difluorophenyl)carbamoyl]-3-methyl-1,2-thiazol-5-yl]amino]pyrazine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 118288151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).