[7-(carboxyamino)-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamic acid

C17H15F3N4O6S — CID 122614891

IUPAC[7-(carboxyamino)-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamic acid
SMILESO=C(O)Nc1cnc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(NC(=O)O)C2
InChIInChI=1S/C17H15F3N4O6S/c18-17(19,20)9-2-1-3-12(4-9)31(29,30)24-8-11(23-16(27)28)5-13-14(24)6-10(7-21-13)22-15(25)26/h1-4,6-7,11,22-23H,5,8H2,(H,25,26)(H,27,28)
InChIKeyQMQZODMYBGMJIK-UHFFFAOYSA-N
MW460.39 g/mol
LogP2.58
Rot. Bonds4

About [7-(carboxyamino)-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamic acid

[7-(carboxyamino)-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamic acid (PubChem CID 122614891) has the molecular formula C17H15F3N4O6S and a molecular weight of 460.39 g/mol. Its IUPAC name is [7-(carboxyamino)-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamic acid.

Molecular Properties

Compound Name[7-(carboxyamino)-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamic acid
PubChem CID122614891
Molecular FormulaC17H15F3N4O6S
Molecular Weight460.39 g/mol
Exact Mass460.07
IUPAC Name[7-(carboxyamino)-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamic acid
SMILESO=C(O)Nc1cnc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(NC(=O)O)C2
InChIInChI=1S/C17H15F3N4O6S/c18-17(19,20)9-2-1-3-12(4-9)31(29,30)24-8-11(23-16(27)28)5-13-14(24)6-10(7-21-13)22-15(25)26/h1-4,6-7,11,22-23H,5,8H2,(H,25,26)(H,27,28)
InChIKeyQMQZODMYBGMJIK-UHFFFAOYSA-N
XLogP2.58
TPSA148.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(carboxyamino)-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamic acid?
The IUPAC name of [7-(carboxyamino)-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamic acid (CID 122614891) is [7-(carboxyamino)-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamic acid.
What is the SMILES notation for [7-(carboxyamino)-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamic acid?
The canonical SMILES for [7-(carboxyamino)-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamic acid is O=C(O)Nc1cnc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(NC(=O)O)C2.
What is the InChIKey of [7-(carboxyamino)-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamic acid?
The InChIKey is QMQZODMYBGMJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O6S/c18-17(19,20)9-2-1-3-12(4-9)31(29,30)24-8-11(23-16(27)28)5-13-14(24)6-10(7-21-13)22-15(25)26/h1-4,6-7,11,22-23H,5,8H2,(H,25,26)(H,27,28).
What are the key properties of [7-(carboxyamino)-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamic acid?
[7-(carboxyamino)-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamic acid has a molecular weight of 460.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(carboxyamino)-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamic acid is sourced from PubChem (CID 122614891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).