5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid

C23H18F3N7O4S — CID 142434686

IUPAC5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid
SMILESCc1cc(N2CC(C(=O)NCc3ccc(C(F)(F)F)cn3)C2)nc2c1c(=O)c(C(=O)O)cn2-c1ncns1
InChIInChI=1S/C23H18F3N7O4S/c1-11-4-16(31-19-17(11)18(34)15(21(36)37)9-33(19)22-29-10-30-38-22)32-7-12(8-32)20(35)28-6-14-3-2-13(5-27-14)23(24,25)26/h2-5,9-10,12H,6-8H2,1H3,(H,28,35)(H,36,37)
InChIKeyWPQGEOYYUZBAGS-UHFFFAOYSA-N
MW545.50 g/mol
LogP2.41
Rot. Bonds6

About 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid

5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid (PubChem CID 142434686) has the molecular formula C23H18F3N7O4S and a molecular weight of 545.50 g/mol. Its IUPAC name is 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid
PubChem CID142434686
Molecular FormulaC23H18F3N7O4S
Molecular Weight545.50 g/mol
Exact Mass545.11
IUPAC Name5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid
SMILESCc1cc(N2CC(C(=O)NCc3ccc(C(F)(F)F)cn3)C2)nc2c1c(=O)c(C(=O)O)cn2-c1ncns1
InChIInChI=1S/C23H18F3N7O4S/c1-11-4-16(31-19-17(11)18(34)15(21(36)37)9-33(19)22-29-10-30-38-22)32-7-12(8-32)20(35)28-6-14-3-2-13(5-27-14)23(24,25)26/h2-5,9-10,12H,6-8H2,1H3,(H,28,35)(H,36,37)
InChIKeyWPQGEOYYUZBAGS-UHFFFAOYSA-N
XLogP2.41
TPSA143.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.50
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid (CID 142434686) is 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid is Cc1cc(N2CC(C(=O)NCc3ccc(C(F)(F)F)cn3)C2)nc2c1c(=O)c(C(=O)O)cn2-c1ncns1.
What is the InChIKey of 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is WPQGEOYYUZBAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N7O4S/c1-11-4-16(31-19-17(11)18(34)15(21(36)37)9-33(19)22-29-10-30-38-22)32-7-12(8-32)20(35)28-6-14-3-2-13(5-27-14)23(24,25)26/h2-5,9-10,12H,6-8H2,1H3,(H,28,35)(H,36,37).
What are the key properties of 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid?
5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 545.50 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 142434686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).