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

C19H16F3N5O4S — CID 19449651

IUPACmethyl 5-carbamoyl-2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cnn3c(C(F)(F)F)cc(C4CC4)nc23)sc(C(N)=O)c1C
InChIInChI=1S/C19H16F3N5O4S/c1-7-12(18(30)31-2)17(32-13(7)14(23)28)26-16(29)9-6-24-27-11(19(20,21)22)5-10(8-3-4-8)25-15(9)27/h5-6,8H,3-4H2,1-2H3,(H2,23,28)(H,26,29)
InChIKeyOZKQCFNPGOFZGP-UHFFFAOYSA-N
MW467.43 g/mol
LogP3.13
Rot. Bonds5

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

methyl 5-carbamoyl-2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 19449651) has the molecular formula C19H16F3N5O4S and a molecular weight of 467.43 g/mol. Its IUPAC name is methyl 5-carbamoyl-2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-carbamoyl-2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID19449651
Molecular FormulaC19H16F3N5O4S
Molecular Weight467.43 g/mol
Exact Mass467.09
IUPAC Namemethyl 5-carbamoyl-2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cnn3c(C(F)(F)F)cc(C4CC4)nc23)sc(C(N)=O)c1C
InChIInChI=1S/C19H16F3N5O4S/c1-7-12(18(30)31-2)17(32-13(7)14(23)28)26-16(29)9-6-24-27-11(19(20,21)22)5-10(8-3-4-8)25-15(9)27/h5-6,8H,3-4H2,1-2H3,(H2,23,28)(H,26,29)
InChIKeyOZKQCFNPGOFZGP-UHFFFAOYSA-N
XLogP3.13
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
dimethyl 3-methyl-5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19460192
propyl 2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19449636
N-(5-carbamoyl-1-methylpyrazol-4-yl)-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4768932
3-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19451454
methyl 2-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19466239
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-cyclopropyl-N-[1-(methoxymethyl)pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19451430
methyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3123047
propyl 5-carbamoyl-2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 19440620
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
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 17020541

Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamoyl-2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-carbamoyl-2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate (CID 19449651) is methyl 5-carbamoyl-2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-carbamoyl-2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-carbamoyl-2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cnn3c(C(F)(F)F)cc(C4CC4)nc23)sc(C(N)=O)c1C.
What is the InChIKey of methyl 5-carbamoyl-2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is OZKQCFNPGOFZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O4S/c1-7-12(18(30)31-2)17(32-13(7)14(23)28)26-16(29)9-6-24-27-11(19(20,21)22)5-10(8-3-4-8)25-15(9)27/h5-6,8H,3-4H2,1-2H3,(H2,23,28)(H,26,29).
What are the key properties of methyl 5-carbamoyl-2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate?
methyl 5-carbamoyl-2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 467.43 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbamoyl-2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19449651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).