methyl 4,5-dimethyl-2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate

C21H18F3N7O3S — CID 19585264

IUPACmethyl 4,5-dimethyl-2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccn(-c3nc(-c4cnn(C)c4)cc(C(F)(F)F)n3)n2)sc(C)c1C
InChIInChI=1S/C21H18F3N7O3S/c1-10-11(2)35-18(16(10)19(33)34-4)28-17(32)13-5-6-31(29-13)20-26-14(12-8-25-30(3)9-12)7-15(27-20)21(22,23)24/h5-9H,1-4H3,(H,28,32)
InChIKeySEUVVBBCHDXQDV-UHFFFAOYSA-N
MW505.48 g/mol
LogP3.80
Rot. Bonds5

About methyl 4,5-dimethyl-2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 19585264) has the molecular formula C21H18F3N7O3S and a molecular weight of 505.48 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
PubChem CID19585264
Molecular FormulaC21H18F3N7O3S
Molecular Weight505.48 g/mol
Exact Mass505.11
IUPAC Namemethyl 4,5-dimethyl-2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccn(-c3nc(-c4cnn(C)c4)cc(C(F)(F)F)n3)n2)sc(C)c1C
InChIInChI=1S/C21H18F3N7O3S/c1-10-11(2)35-18(16(10)19(33)34-4)28-17(32)13-5-6-31(29-13)20-26-14(12-8-25-30(3)9-12)7-15(27-20)21(22,23)24/h5-9H,1-4H3,(H,28,32)
InChIKeySEUVVBBCHDXQDV-UHFFFAOYSA-N
XLogP3.80
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4,5-dimethyl-2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 4,5-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate
CID 4766608
2-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500135
1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid
CID 19621518
2-O-ethyl 4-O-methyl 3-methyl-5-[(1-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19262458
1-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid
CID 19621511
methyl 4,5-dimethyl-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 43981345
1-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid
CID 19621514
3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498171
methyl 2-[(5-chlorothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 1245265
5-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494180
ethyl 5-acetyl-4-methyl-2-[(1-methylpyrazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 19262460
methyl 4,5-dimethyl-2-[[2-[[(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]amino]-2-oxoacetyl]amino]thiophene-3-carboxylate
CID 51852293

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate (CID 19585264) is methyl 4,5-dimethyl-2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccn(-c3nc(-c4cnn(C)c4)cc(C(F)(F)F)n3)n2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is SEUVVBBCHDXQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O3S/c1-10-11(2)35-18(16(10)19(33)34-4)28-17(32)13-5-6-31(29-13)20-26-14(12-8-25-30(3)9-12)7-15(27-20)21(22,23)24/h5-9H,1-4H3,(H,28,32).
What are the key properties of methyl 4,5-dimethyl-2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 505.48 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19585264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).