2-amino-4-[4,4,4-trifluoro-3-[4-(1H-indazol-6-yl)phenyl]butyl]sulfanylbutanoic acid

C21H22F3N3O2S — CID 170770169

IUPAC2-amino-4-[4,4,4-trifluoro-3-[4-(1H-indazol-6-yl)phenyl]butyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(c1ccc(-c2ccc3cn[nH]c3c2)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C21H22F3N3O2S/c22-21(23,24)17(7-9-30-10-8-18(25)20(28)29)14-3-1-13(2-4-14)15-5-6-16-12-26-27-19(16)11-15/h1-6,11-12,17-18H,7-10,25H2,(H,26,27)(H,28,29)
InChIKeyLEMHBUWOXNPJCS-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.80
Rot. Bonds9

About 2-amino-4-[4,4,4-trifluoro-3-[4-(1H-indazol-6-yl)phenyl]butyl]sulfanylbutanoic acid

2-amino-4-[4,4,4-trifluoro-3-[4-(1H-indazol-6-yl)phenyl]butyl]sulfanylbutanoic acid (PubChem CID 170770169) has the molecular formula C21H22F3N3O2S and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-amino-4-[4,4,4-trifluoro-3-[4-(1H-indazol-6-yl)phenyl]butyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[4,4,4-trifluoro-3-[4-(1H-indazol-6-yl)phenyl]butyl]sulfanylbutanoic acid
PubChem CID170770169
Molecular FormulaC21H22F3N3O2S
Molecular Weight437.49 g/mol
Exact Mass437.14
IUPAC Name2-amino-4-[4,4,4-trifluoro-3-[4-(1H-indazol-6-yl)phenyl]butyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(c1ccc(-c2ccc3cn[nH]c3c2)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C21H22F3N3O2S/c22-21(23,24)17(7-9-30-10-8-18(25)20(28)29)14-3-1-13(2-4-14)15-5-6-16-12-26-27-19(16)11-15/h1-6,11-12,17-18H,7-10,25H2,(H,26,27)(H,28,29)
InChIKeyLEMHBUWOXNPJCS-UHFFFAOYSA-N
XLogP4.80
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-[4-(1H-indazol-6-yl)phenyl]butyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-[4-(1H-indazol-6-yl)phenyl]butyl]sulfanylbutanoic acid (CID 170770169) is 2-amino-4-[4,4,4-trifluoro-3-[4-(1H-indazol-6-yl)phenyl]butyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[4,4,4-trifluoro-3-[4-(1H-indazol-6-yl)phenyl]butyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[4,4,4-trifluoro-3-[4-(1H-indazol-6-yl)phenyl]butyl]sulfanylbutanoic acid is NC(CCSCCC(c1ccc(-c2ccc3cn[nH]c3c2)cc1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-[4,4,4-trifluoro-3-[4-(1H-indazol-6-yl)phenyl]butyl]sulfanylbutanoic acid?
The InChIKey is LEMHBUWOXNPJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2S/c22-21(23,24)17(7-9-30-10-8-18(25)20(28)29)14-3-1-13(2-4-14)15-5-6-16-12-26-27-19(16)11-15/h1-6,11-12,17-18H,7-10,25H2,(H,26,27)(H,28,29).
What are the key properties of 2-amino-4-[4,4,4-trifluoro-3-[4-(1H-indazol-6-yl)phenyl]butyl]sulfanylbutanoic acid?
2-amino-4-[4,4,4-trifluoro-3-[4-(1H-indazol-6-yl)phenyl]butyl]sulfanylbutanoic acid has a molecular weight of 437.49 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4,4,4-trifluoro-3-[4-(1H-indazol-6-yl)phenyl]butyl]sulfanylbutanoic acid is sourced from PubChem (CID 170770169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).