methyl 3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate

C25H18ClF2N5O6S — CID 59461070

IUPACmethyl 3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)CC2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2c(F)cnn12
InChIInChI=1S/C25H18ClF2N5O6S/c1-39-25(36)13-3-4-14-19(11-40(37,38)21(14)7-13)32-24(35)20-8-18(31-22-17(28)10-30-33(20)22)23(34)29-9-12-2-5-16(27)15(26)6-12/h2-8,10,19H,9,11H2,1H3,(H,29,34)(H,32,35)
InChIKeyDYGLOZFCJNEYJS-UHFFFAOYSA-N
MW589.96 g/mol
LogP2.64
Rot. Bonds6

About methyl 3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate

methyl 3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate (PubChem CID 59461070) has the molecular formula C25H18ClF2N5O6S and a molecular weight of 589.96 g/mol. Its IUPAC name is methyl 3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
PubChem CID59461070
Molecular FormulaC25H18ClF2N5O6S
Molecular Weight589.96 g/mol
Exact Mass589.06
IUPAC Namemethyl 3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)CC2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2c(F)cnn12
InChIInChI=1S/C25H18ClF2N5O6S/c1-39-25(36)13-3-4-14-19(11-40(37,38)21(14)7-13)32-24(35)20-8-18(31-22-17(28)10-30-33(20)22)23(34)29-9-12-2-5-16(27)15(26)6-12/h2-8,10,19H,9,11H2,1H3,(H,29,34)(H,32,35)
InChIKeyDYGLOZFCJNEYJS-UHFFFAOYSA-N
XLogP2.64
TPSA148.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.96
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate?
The IUPAC name of methyl 3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate (CID 59461070) is methyl 3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate.
What is the SMILES notation for methyl 3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate?
The canonical SMILES for methyl 3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate is COC(=O)c1ccc2c(c1)S(=O)(=O)CC2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2c(F)cnn12.
What is the InChIKey of methyl 3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate?
The InChIKey is DYGLOZFCJNEYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF2N5O6S/c1-39-25(36)13-3-4-14-19(11-40(37,38)21(14)7-13)32-24(35)20-8-18(31-22-17(28)10-30-33(20)22)23(34)29-9-12-2-5-16(27)15(26)6-12/h2-8,10,19H,9,11H2,1H3,(H,29,34)(H,32,35).
What are the key properties of methyl 3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate?
methyl 3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate has a molecular weight of 589.96 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 59461070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).