[5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid

C15H17F2N5O5S — CID 90012465

IUPAC[5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid
SMILESCc1nn(C(F)F)cc1S(=O)(=O)N1CC(CO)Cc2ncc(NC(=O)O)cc21
InChIInChI=1S/C15H17F2N5O5S/c1-8-13(6-21(20-8)14(16)17)28(26,27)22-5-9(7-23)2-11-12(22)3-10(4-18-11)19-15(24)25/h3-4,6,9,14,19,23H,2,5,7H2,1H3,(H,24,25)
InChIKeyQITAJRAFYGIKPB-UHFFFAOYSA-N
MW417.39 g/mol
LogP1.43
Rot. Bonds5

About [5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid

[5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid (PubChem CID 90012465) has the molecular formula C15H17F2N5O5S and a molecular weight of 417.39 g/mol. Its IUPAC name is [5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid.

Molecular Properties

Compound Name[5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid
PubChem CID90012465
Molecular FormulaC15H17F2N5O5S
Molecular Weight417.39 g/mol
Exact Mass417.09
IUPAC Name[5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid
SMILESCc1nn(C(F)F)cc1S(=O)(=O)N1CC(CO)Cc2ncc(NC(=O)O)cc21
InChIInChI=1S/C15H17F2N5O5S/c1-8-13(6-21(20-8)14(16)17)28(26,27)22-5-9(7-23)2-11-12(22)3-10(4-18-11)19-15(24)25/h3-4,6,9,14,19,23H,2,5,7H2,1H3,(H,24,25)
InChIKeyQITAJRAFYGIKPB-UHFFFAOYSA-N
XLogP1.43
TPSA137.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid?
The IUPAC name of [5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid (CID 90012465) is [5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid.
What is the SMILES notation for [5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid?
The canonical SMILES for [5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid is Cc1nn(C(F)F)cc1S(=O)(=O)N1CC(CO)Cc2ncc(NC(=O)O)cc21.
What is the InChIKey of [5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid?
The InChIKey is QITAJRAFYGIKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5O5S/c1-8-13(6-21(20-8)14(16)17)28(26,27)22-5-9(7-23)2-11-12(22)3-10(4-18-11)19-15(24)25/h3-4,6,9,14,19,23H,2,5,7H2,1H3,(H,24,25).
What are the key properties of [5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid?
[5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid has a molecular weight of 417.39 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid is sourced from PubChem (CID 90012465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).