methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H19F3N4O3S — CID 1111157

IUPACmethyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)sc2c1CCCC2
InChIInChI=1S/C24H19F3N4O3S/c1-34-23(33)19-14-9-5-6-10-17(14)35-22(19)30-21(32)15-12-28-31-18(24(25,26)27)11-16(29-20(15)31)13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,30,32)
InChIKeyRERMPARIVQWBPN-UHFFFAOYSA-N
MW500.50 g/mol
LogP5.39
Rot. Bonds4

About methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1111157) has the molecular formula C24H19F3N4O3S and a molecular weight of 500.50 g/mol. Its IUPAC name is methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1111157
Molecular FormulaC24H19F3N4O3S
Molecular Weight500.50 g/mol
Exact Mass500.11
IUPAC Namemethyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)sc2c1CCCC2
InChIInChI=1S/C24H19F3N4O3S/c1-34-23(33)19-14-9-5-6-10-17(14)35-22(19)30-21(32)15-12-28-31-18(24(25,26)27)11-16(29-20(15)31)13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,30,32)
InChIKeyRERMPARIVQWBPN-UHFFFAOYSA-N
XLogP5.39
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.50
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1111157) is methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is RERMPARIVQWBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3S/c1-34-23(33)19-14-9-5-6-10-17(14)35-22(19)30-21(32)15-12-28-31-18(24(25,26)27)11-16(29-20(15)31)13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,30,32).
What are the key properties of methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 500.50 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1111157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).