2-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

C18H16F3N3O4S — CID 44610869

IUPAC2-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESC#Cc1cc(C(F)(F)F)cc(S(=O)(=O)NC2CCCc3c2cnn3CC(=O)O)c1
InChIInChI=1S/C18H16F3N3O4S/c1-2-11-6-12(18(19,20)21)8-13(7-11)29(27,28)23-15-4-3-5-16-14(15)9-22-24(16)10-17(25)26/h1,6-9,15,23H,3-5,10H2,(H,25,26)
InChIKeyNMYMFZIZXPXURF-UHFFFAOYSA-N
MW427.40 g/mol
LogP2.32
Rot. Bonds5

About 2-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

2-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44610869) has the molecular formula C18H16F3N3O4S and a molecular weight of 427.40 g/mol. Its IUPAC name is 2-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44610869
Molecular FormulaC18H16F3N3O4S
Molecular Weight427.40 g/mol
Exact Mass427.08
IUPAC Name2-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESC#Cc1cc(C(F)(F)F)cc(S(=O)(=O)NC2CCCc3c2cnn3CC(=O)O)c1
InChIInChI=1S/C18H16F3N3O4S/c1-2-11-6-12(18(19,20)21)8-13(7-11)29(27,28)23-15-4-3-5-16-14(15)9-22-24(16)10-17(25)26/h1,6-9,15,23H,3-5,10H2,(H,25,26)
InChIKeyNMYMFZIZXPXURF-UHFFFAOYSA-N
XLogP2.32
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44610869) is 2-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is C#Cc1cc(C(F)(F)F)cc(S(=O)(=O)NC2CCCc3c2cnn3CC(=O)O)c1.
What is the InChIKey of 2-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is NMYMFZIZXPXURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O4S/c1-2-11-6-12(18(19,20)21)8-13(7-11)29(27,28)23-15-4-3-5-16-14(15)9-22-24(16)10-17(25)26/h1,6-9,15,23H,3-5,10H2,(H,25,26).
What are the key properties of 2-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 427.40 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44610869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).