3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]propyl 2,2,2-trifluoroacetate

C19H19F3N6O4S2 — CID 58169314

IUPAC3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]propyl 2,2,2-trifluoroacetate
SMILESNS(=O)(=O)c1ccc(-c2ncc(CCCOC(=O)C(F)(F)F)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C19H19F3N6O4S2/c20-19(21,22)18(29)32-7-1-2-11-9-24-17(13-5-6-15(33-13)34(23,30)31)26-16(11)25-14-8-12(27-28-14)10-3-4-10/h5-6,8-10H,1-4,7H2,(H2,23,30,31)(H2,24,25,26,27,28)
InChIKeySUPQWIHFWRUVJT-UHFFFAOYSA-N
MW516.53 g/mol
LogP3.23
Rot. Bonds9

About 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]propyl 2,2,2-trifluoroacetate

3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]propyl 2,2,2-trifluoroacetate (PubChem CID 58169314) has the molecular formula C19H19F3N6O4S2 and a molecular weight of 516.53 g/mol. Its IUPAC name is 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]propyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]propyl 2,2,2-trifluoroacetate
PubChem CID58169314
Molecular FormulaC19H19F3N6O4S2
Molecular Weight516.53 g/mol
Exact Mass516.09
IUPAC Name3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]propyl 2,2,2-trifluoroacetate
SMILESNS(=O)(=O)c1ccc(-c2ncc(CCCOC(=O)C(F)(F)F)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C19H19F3N6O4S2/c20-19(21,22)18(29)32-7-1-2-11-9-24-17(13-5-6-15(33-13)34(23,30)31)26-16(11)25-14-8-12(27-28-14)10-3-4-10/h5-6,8-10H,1-4,7H2,(H2,23,30,31)(H2,24,25,26,27,28)
InChIKeySUPQWIHFWRUVJT-UHFFFAOYSA-N
XLogP3.23
TPSA152.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]propyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]propyl 2,2,2-trifluoroacetate (CID 58169314) is 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]propyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]propyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]propyl 2,2,2-trifluoroacetate is NS(=O)(=O)c1ccc(-c2ncc(CCCOC(=O)C(F)(F)F)c(Nc3cc(C4CC4)[nH]n3)n2)s1.
What is the InChIKey of 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]propyl 2,2,2-trifluoroacetate?
The InChIKey is SUPQWIHFWRUVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O4S2/c20-19(21,22)18(29)32-7-1-2-11-9-24-17(13-5-6-15(33-13)34(23,30)31)26-16(11)25-14-8-12(27-28-14)10-3-4-10/h5-6,8-10H,1-4,7H2,(H2,23,30,31)(H2,24,25,26,27,28).
What are the key properties of 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]propyl 2,2,2-trifluoroacetate?
3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]propyl 2,2,2-trifluoroacetate has a molecular weight of 516.53 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]propyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 58169314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).