methyl 2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C24H22F3N7O3S — CID 19590238

IUPACmethyl 2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccn(-c3nc(-c4cnn(C)c4)cc(C(F)(F)F)n3)n2)sc2c1CCCCC2
InChIInChI=1S/C24H22F3N7O3S/c1-33-12-13(11-28-33)16-10-18(24(25,26)27)30-23(29-16)34-9-8-15(32-34)20(35)31-21-19(22(36)37-2)14-6-4-3-5-7-17(14)38-21/h8-12H,3-7H2,1-2H3,(H,31,35)
InChIKeyQOLHELYNCZZRES-UHFFFAOYSA-N
MW545.55 g/mol
LogP4.45
Rot. Bonds5

About methyl 2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 19590238) has the molecular formula C24H22F3N7O3S and a molecular weight of 545.55 g/mol. Its IUPAC name is methyl 2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID19590238
Molecular FormulaC24H22F3N7O3S
Molecular Weight545.55 g/mol
Exact Mass545.15
IUPAC Namemethyl 2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccn(-c3nc(-c4cnn(C)c4)cc(C(F)(F)F)n3)n2)sc2c1CCCCC2
InChIInChI=1S/C24H22F3N7O3S/c1-33-12-13(11-28-33)16-10-18(24(25,26)27)30-23(29-16)34-9-8-15(32-34)20(35)31-21-19(22(36)37-2)14-6-4-3-5-7-17(14)38-21/h8-12H,3-7H2,1-2H3,(H,31,35)
InChIKeyQOLHELYNCZZRES-UHFFFAOYSA-N
XLogP4.45
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 19590238) is methyl 2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccn(-c3nc(-c4cnn(C)c4)cc(C(F)(F)F)n3)n2)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is QOLHELYNCZZRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O3S/c1-33-12-13(11-28-33)16-10-18(24(25,26)27)30-23(29-16)34-9-8-15(32-34)20(35)31-21-19(22(36)37-2)14-6-4-3-5-7-17(14)38-21/h8-12H,3-7H2,1-2H3,(H,31,35).
What are the key properties of methyl 2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 545.55 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19590238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).