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-carboxylic acid

C24H16ClF2N5O6S — CID 59461580

IUPAC3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)S(=O)(=O)CC2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2c(F)cnn12
InChIInChI=1S/C24H16ClF2N5O6S/c25-14-5-11(1-4-15(14)26)8-28-22(33)17-7-19(32-21(30-17)16(27)9-29-32)23(34)31-18-10-39(37,38)20-6-12(24(35)36)2-3-13(18)20/h1-7,9,18H,8,10H2,(H,28,33)(H,31,34)(H,35,36)
InChIKeyLNURZCZHWGQMNH-UHFFFAOYSA-N
MW575.94 g/mol
LogP2.55
Rot. Bonds6

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 59461580) has the molecular formula C24H16ClF2N5O6S and a molecular weight of 575.94 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
PubChem CID59461580
Molecular FormulaC24H16ClF2N5O6S
Molecular Weight575.94 g/mol
Exact Mass575.05
IUPAC Name3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)S(=O)(=O)CC2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2c(F)cnn12
InChIInChI=1S/C24H16ClF2N5O6S/c25-14-5-11(1-4-15(14)26)8-28-22(33)17-7-19(32-21(30-17)16(27)9-29-32)23(34)31-18-10-39(37,38)20-6-12(24(35)36)2-3-13(18)20/h1-7,9,18H,8,10H2,(H,28,33)(H,31,34)(H,35,36)
InChIKeyLNURZCZHWGQMNH-UHFFFAOYSA-N
XLogP2.55
TPSA159.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.94
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 59461580) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is O=C(O)c1ccc2c(c1)S(=O)(=O)CC2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2c(F)cnn12.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is LNURZCZHWGQMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF2N5O6S/c25-14-5-11(1-4-15(14)26)8-28-22(33)17-7-19(32-21(30-17)16(27)9-29-32)23(34)31-18-10-39(37,38)20-6-12(24(35)36)2-3-13(18)20/h1-7,9,18H,8,10H2,(H,28,33)(H,31,34)(H,35,36).
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 575.94 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 59461580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).