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

C26H18F3N5O4S — CID 19460217

IUPACmethyl 5-carbamoyl-4-methyl-2-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccc5ccccc45)nc23)sc(C(N)=O)c1C
InChIInChI=1S/C26H18F3N5O4S/c1-12-19(25(37)38-2)24(39-20(12)21(30)35)33-23(36)16-11-31-34-18(26(27,28)29)10-17(32-22(16)34)15-9-5-7-13-6-3-4-8-14(13)15/h3-11H,1-2H3,(H2,30,35)(H,33,36)
InChIKeyAJYAIIDLUBCIHZ-UHFFFAOYSA-N
MW553.52 g/mol
LogP5.08
Rot. Bonds5

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

methyl 5-carbamoyl-4-methyl-2-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 19460217) has the molecular formula C26H18F3N5O4S and a molecular weight of 553.52 g/mol. Its IUPAC name is methyl 5-carbamoyl-4-methyl-2-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-carbamoyl-4-methyl-2-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate
PubChem CID19460217
Molecular FormulaC26H18F3N5O4S
Molecular Weight553.52 g/mol
Exact Mass553.10
IUPAC Namemethyl 5-carbamoyl-4-methyl-2-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccc5ccccc45)nc23)sc(C(N)=O)c1C
InChIInChI=1S/C26H18F3N5O4S/c1-12-19(25(37)38-2)24(39-20(12)21(30)35)33-23(36)16-11-31-34-18(26(27,28)29)10-17(32-22(16)34)15-9-5-7-13-6-3-4-8-14(13)15/h3-11H,1-2H3,(H2,30,35)(H,33,36)
InChIKeyAJYAIIDLUBCIHZ-UHFFFAOYSA-N
XLogP5.08
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.52
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 3-methyl-5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19460192
methyl 5-carbamoyl-2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19449651
4-methyl-3-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19460283
methyl 3-chloro-6-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19461964
5-naphthalen-1-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460174
ethyl 5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
CID 19460205
4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19462031
N-cycloheptyl-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460161
5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride
CID 7020408
5-naphthalen-1-yl-N-prop-2-enyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460160
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460148
N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19461936

Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamoyl-4-methyl-2-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of 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) is methyl 5-carbamoyl-4-methyl-2-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-carbamoyl-4-methyl-2-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-carbamoyl-4-methyl-2-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccc5ccccc45)nc23)sc(C(N)=O)c1C.
What is the InChIKey of methyl 5-carbamoyl-4-methyl-2-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is AJYAIIDLUBCIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N5O4S/c1-12-19(25(37)38-2)24(39-20(12)21(30)35)33-23(36)16-11-31-34-18(26(27,28)29)10-17(32-22(16)34)15-9-5-7-13-6-3-4-8-14(13)15/h3-11H,1-2H3,(H2,30,35)(H,33,36).
What are the key properties of methyl 5-carbamoyl-4-methyl-2-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate?
methyl 5-carbamoyl-4-methyl-2-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 553.52 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbamoyl-4-methyl-2-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19460217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).