methyl 5-carbamoyl-4-methyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate

C20H14F3N5O4S2 — CID 19453628

IUPACmethyl 5-carbamoyl-4-methyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)sc(C(N)=O)c1C
InChIInChI=1S/C20H14F3N5O4S2/c1-8-14(19(31)32-2)18(34-15(8)16(24)29)26-17(30)10-7-13-25-9(11-4-3-5-33-11)6-12(20(21,22)23)28(13)27-10/h3-7H,1-2H3,(H2,24,29)(H,26,30)
InChIKeyTXXNLJPYXYFDJQ-UHFFFAOYSA-N
MW509.49 g/mol
LogP3.98
Rot. Bonds5

About methyl 5-carbamoyl-4-methyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate

methyl 5-carbamoyl-4-methyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 19453628) has the molecular formula C20H14F3N5O4S2 and a molecular weight of 509.49 g/mol. Its IUPAC name is methyl 5-carbamoyl-4-methyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-carbamoyl-4-methyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate
PubChem CID19453628
Molecular FormulaC20H14F3N5O4S2
Molecular Weight509.49 g/mol
Exact Mass509.04
IUPAC Namemethyl 5-carbamoyl-4-methyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)sc(C(N)=O)c1C
InChIInChI=1S/C20H14F3N5O4S2/c1-8-14(19(31)32-2)18(34-15(8)16(24)29)26-17(30)10-7-13-25-9(11-4-3-5-33-11)6-12(20(21,22)23)28(13)27-10/h3-7H,1-2H3,(H2,24,29)(H,26,30)
InChIKeyTXXNLJPYXYFDJQ-UHFFFAOYSA-N
XLogP3.98
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 5-carbamoyl-4-methyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19466239
ethyl (6S)-6-methyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1111339
N-phenyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453631
ethyl 6-tert-butyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3123132
N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453629
N-(1-methylpyrazol-3-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453752
ethyl 5-carbamoyl-4-methyl-2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate
CID 19455790
N-(1-ethyl-5-methylpyrazol-4-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453750
N-[3,5-bis(2-methylphenoxy)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3107087
N-[1-(methoxymethyl)pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453795
N-(5-methyl-2-phenylpyrazol-3-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1494222
N-(2-bromo-4,6-difluorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1101964

Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamoyl-4-methyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-carbamoyl-4-methyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate (CID 19453628) is methyl 5-carbamoyl-4-methyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-carbamoyl-4-methyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-carbamoyl-4-methyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)sc(C(N)=O)c1C.
What is the InChIKey of methyl 5-carbamoyl-4-methyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is TXXNLJPYXYFDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O4S2/c1-8-14(19(31)32-2)18(34-15(8)16(24)29)26-17(30)10-7-13-25-9(11-4-3-5-33-11)6-12(20(21,22)23)28(13)27-10/h3-7H,1-2H3,(H2,24,29)(H,26,30).
What are the key properties of methyl 5-carbamoyl-4-methyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate?
methyl 5-carbamoyl-4-methyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 509.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbamoyl-4-methyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19453628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).