ethyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate

C22H19F3N4O3S2 — CID 999561

IUPACethyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)c1cc2nc(-c3ccc(CC)s3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C22H19F3N4O3S2/c1-4-12-6-7-16(34-12)14-9-17(22(23,24)25)29-18(26-14)10-15(28-29)19(30)27-20-13(8-11(3)33-20)21(31)32-5-2/h6-10H,4-5H2,1-3H3,(H,27,30)
InChIKeyXZZADDUWNGTRFP-UHFFFAOYSA-N
MW508.55 g/mol
LogP5.84
Rot. Bonds6

About ethyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate

ethyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 999561) has the molecular formula C22H19F3N4O3S2 and a molecular weight of 508.55 g/mol. Its IUPAC name is ethyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID999561
Molecular FormulaC22H19F3N4O3S2
Molecular Weight508.55 g/mol
Exact Mass508.09
IUPAC Nameethyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)c1cc2nc(-c3ccc(CC)s3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C22H19F3N4O3S2/c1-4-12-6-7-16(34-12)14-9-17(22(23,24)25)29-18(26-14)10-15(28-29)19(30)27-20-13(8-11(3)33-20)21(31)32-5-2/h6-10H,4-5H2,1-3H3,(H,27,30)
InChIKeyXZZADDUWNGTRFP-UHFFFAOYSA-N
XLogP5.84
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate (CID 999561) is ethyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate is CCOC(=O)c1cc(C)sc1NC(=O)c1cc2nc(-c3ccc(CC)s3)cc(C(F)(F)F)n2n1.
What is the InChIKey of ethyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is XZZADDUWNGTRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3S2/c1-4-12-6-7-16(34-12)14-9-17(22(23,24)25)29-18(26-14)10-15(28-29)19(30)27-20-13(8-11(3)33-20)21(31)32-5-2/h6-10H,4-5H2,1-3H3,(H,27,30).
What are the key properties of ethyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate?
ethyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 508.55 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 999561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).