(1E)-3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-ethylidene-2,3-dihydro-1-benzothiophene-6-carboxylic acid

C26H20ClF2N5O4S — CID 143343511

About (1E)-3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-ethylidene-2,3-dihydro-1-benzothiophene-6-carboxylic acid

(1E)-3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-ethylidene-2,3-dihydro-1-benzothiophene-6-carboxylic acid (PubChem CID 143343511) has the molecular formula C26H20ClF2N5O4S and a molecular weight of 571.99 g/mol. Its IUPAC name is (1E)-3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-ethylidene-2,3-dihydro-1-benzothiophene-6-carboxylic acid.

Molecular Properties

• Compound Name: (1E)-3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-ethylidene-2,3-dihydro-1-benzothiophene-6-carboxylic acid
• PubChem CID: 143343511
• Molecular Formula: C26H20ClF2N5O4S
• Molecular Weight: 571.99 g/mol
• Exact Mass: 571.09
• IUPAC Name: (1E)-3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-ethylidene-2,3-dihydro-1-benzothiophene-6-carboxylic acid
• SMILES: C/C=S1\CC(NC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)nc3c(F)cnn23)c2ccc(C(=O)O)cc21
• InChI: InChI=1S/C26H20ClF2N5O4S/c1-2-39-12-20(15-5-4-14(26(37)38)8-22(15)39)33-25(36)21-9-19(32-23-18(29)11-31-34(21)23)24(35)30-10-13-3-6-17(28)16(27)7-13/h2-9,11,20H,10,12H2,1H3,(H,30,35)(H,33,36)(H,37,38)
• InChIKey: NGNKXWHXSAUJSQ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 125.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.99
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E)-3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-ethylidene-2,3-dihydro-1-benzothiophene-6-carboxylic acid?

The IUPAC name of (1E)-3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-ethylidene-2,3-dihydro-1-benzothiophene-6-carboxylic acid (CID 143343511) is (1E)-3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-ethylidene-2,3-dihydro-1-benzothiophene-6-carboxylic acid.

What is the SMILES notation for (1E)-3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-ethylidene-2,3-dihydro-1-benzothiophene-6-carboxylic acid?

The canonical SMILES for (1E)-3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-ethylidene-2,3-dihydro-1-benzothiophene-6-carboxylic acid is C/C=S1\CC(NC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)nc3c(F)cnn23)c2ccc(C(=O)O)cc21.

What is the InChIKey of (1E)-3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-ethylidene-2,3-dihydro-1-benzothiophene-6-carboxylic acid?

The InChIKey is NGNKXWHXSAUJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF2N5O4S/c1-2-39-12-20(15-5-4-14(26(37)38)8-22(15)39)33-25(36)21-9-19(32-23-18(29)11-31-34(21)23)24(35)30-10-13-3-6-17(28)16(27)7-13/h2-9,11,20H,10,12H2,1H3,(H,30,35)(H,33,36)(H,37,38).

What are the key properties of (1E)-3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-ethylidene-2,3-dihydro-1-benzothiophene-6-carboxylic acid?

(1E)-3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-ethylidene-2,3-dihydro-1-benzothiophene-6-carboxylic acid has a molecular weight of 571.99 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-3-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1-ethylidene-2,3-dihydro-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 143343511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).