(3S)-3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]pentanoic acid

C14H16F3N3O4S2 — CID 89472605

IUPAC(3S)-3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]pentanoic acid
SMILESCC[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1
InChIInChI=1S/C14H16F3N3O4S2/c1-3-8(6-12(21)22)19-26(23,24)13-5-4-10(25-13)9-7-11(14(15,16)17)18-20(9)2/h4-5,7-8,19H,3,6H2,1-2H3,(H,21,22)/t8-/m0/s1
InChIKeyFTBRUWWLUNACIW-QMMMGPOBSA-N
MW411.43 g/mol
LogP2.70
Rot. Bonds7

About (3S)-3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]pentanoic acid

(3S)-3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]pentanoic acid (PubChem CID 89472605) has the molecular formula C14H16F3N3O4S2 and a molecular weight of 411.43 g/mol. Its IUPAC name is (3S)-3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]pentanoic acid
PubChem CID89472605
Molecular FormulaC14H16F3N3O4S2
Molecular Weight411.43 g/mol
Exact Mass411.05
IUPAC Name(3S)-3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]pentanoic acid
SMILESCC[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1
InChIInChI=1S/C14H16F3N3O4S2/c1-3-8(6-12(21)22)19-26(23,24)13-5-4-10(25-13)9-7-11(14(15,16)17)18-20(9)2/h4-5,7-8,19H,3,6H2,1-2H3,(H,21,22)/t8-/m0/s1
InChIKeyFTBRUWWLUNACIW-QMMMGPOBSA-N
XLogP2.70
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]pentanoic acid?
The IUPAC name of (3S)-3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]pentanoic acid (CID 89472605) is (3S)-3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]pentanoic acid.
What is the SMILES notation for (3S)-3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]pentanoic acid?
The canonical SMILES for (3S)-3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]pentanoic acid is CC[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1.
What is the InChIKey of (3S)-3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]pentanoic acid?
The InChIKey is FTBRUWWLUNACIW-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H16F3N3O4S2/c1-3-8(6-12(21)22)19-26(23,24)13-5-4-10(25-13)9-7-11(14(15,16)17)18-20(9)2/h4-5,7-8,19H,3,6H2,1-2H3,(H,21,22)/t8-/m0/s1.
What are the key properties of (3S)-3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]pentanoic acid?
(3S)-3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]pentanoic acid has a molecular weight of 411.43 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]pentanoic acid is sourced from PubChem (CID 89472605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).