methyl 2-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

C20H20F3N5O4S — CID 19466239

IUPACmethyl 2-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc3nc(C(C)(C)C)cc(C(F)(F)F)n3n2)sc(C(N)=O)c1C
InChIInChI=1S/C20H20F3N5O4S/c1-8-13(18(31)32-5)17(33-14(8)15(24)29)26-16(30)9-6-12-25-10(19(2,3)4)7-11(20(21,22)23)28(12)27-9/h6-7H,1-5H3,(H2,24,29)(H,26,30)
InChIKeyMDMIPLJLZRQHNK-UHFFFAOYSA-N
MW483.47 g/mol
LogP3.55
Rot. Bonds4

About methyl 2-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

methyl 2-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 19466239) has the molecular formula C20H20F3N5O4S and a molecular weight of 483.47 g/mol. Its IUPAC name is methyl 2-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
PubChem CID19466239
Molecular FormulaC20H20F3N5O4S
Molecular Weight483.47 g/mol
Exact Mass483.12
IUPAC Namemethyl 2-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc3nc(C(C)(C)C)cc(C(F)(F)F)n3n2)sc(C(N)=O)c1C
InChIInChI=1S/C20H20F3N5O4S/c1-8-13(18(31)32-5)17(33-14(8)15(24)29)26-16(30)9-6-12-25-10(19(2,3)4)7-11(20(21,22)23)28(12)27-9/h6-7H,1-5H3,(H2,24,29)(H,26,30)
InChIKeyMDMIPLJLZRQHNK-UHFFFAOYSA-N
XLogP3.55
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
2-O-ethyl 4-O-propyl 3-methyl-5-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19449329
methyl 5-carbamoyl-2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19449651
2-O-ethyl 4-O-propan-2-yl 5-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19447372
5-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19466201
3-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19466380
5-tert-butyl-N-(2,3,5,6-tetrafluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19466160
5-tert-butyl-N-(2,6-dichlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19466188
5-tert-butyl-N-[2-(difluoromethoxy)-4-methylphenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19466300
ethyl 3-[(5-carbamoyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate
CID 19267042
methyl 5-carbamoyl-4-methyl-2-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate
CID 19460217

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 19466239) is methyl 2-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cc3nc(C(C)(C)C)cc(C(F)(F)F)n3n2)sc(C(N)=O)c1C.
What is the InChIKey of methyl 2-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The InChIKey is MDMIPLJLZRQHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O4S/c1-8-13(18(31)32-5)17(33-14(8)15(24)29)26-16(30)9-6-12-25-10(19(2,3)4)7-11(20(21,22)23)28(12)27-9/h6-7H,1-5H3,(H2,24,29)(H,26,30).
What are the key properties of methyl 2-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
methyl 2-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate has a molecular weight of 483.47 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19466239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).