7-(2,5-dichloroanilino)-N-ethoxy-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide

C26H25Cl2FN6O4S — CID 53378027

IUPAC7-(2,5-dichloroanilino)-N-ethoxy-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide
SMILESCCONS(=O)(=O)c1cnn2c(Nc3cc(Cl)ccc3Cl)c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc12
InChIInChI=1S/C26H25Cl2FN6O4S/c1-2-39-33-40(37,38)23-15-31-35-24(32-22-13-18(27)5-8-21(22)28)20(14-30-25(23)35)26(36)34-11-9-17(10-12-34)16-3-6-19(29)7-4-16/h3-8,13-15,17,32-33H,2,9-12H2,1H3
InChIKeyUSOBSOGQAXLKNX-UHFFFAOYSA-N
MW607.50 g/mol
LogP5.17
Rot. Bonds8

About 7-(2,5-dichloroanilino)-N-ethoxy-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide

7-(2,5-dichloroanilino)-N-ethoxy-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide (PubChem CID 53378027) has the molecular formula C26H25Cl2FN6O4S and a molecular weight of 607.50 g/mol. Its IUPAC name is 7-(2,5-dichloroanilino)-N-ethoxy-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide.

Molecular Properties

Compound Name7-(2,5-dichloroanilino)-N-ethoxy-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide
PubChem CID53378027
Molecular FormulaC26H25Cl2FN6O4S
Molecular Weight607.50 g/mol
Exact Mass606.10
IUPAC Name7-(2,5-dichloroanilino)-N-ethoxy-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide
SMILESCCONS(=O)(=O)c1cnn2c(Nc3cc(Cl)ccc3Cl)c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc12
InChIInChI=1S/C26H25Cl2FN6O4S/c1-2-39-33-40(37,38)23-15-31-35-24(32-22-13-18(27)5-8-21(22)28)20(14-30-25(23)35)26(36)34-11-9-17(10-12-34)16-3-6-19(29)7-4-16/h3-8,13-15,17,32-33H,2,9-12H2,1H3
InChIKeyUSOBSOGQAXLKNX-UHFFFAOYSA-N
XLogP5.17
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.50
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dichloroanilino)-N-ethoxy-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide?
The IUPAC name of 7-(2,5-dichloroanilino)-N-ethoxy-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide (CID 53378027) is 7-(2,5-dichloroanilino)-N-ethoxy-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide.
What is the SMILES notation for 7-(2,5-dichloroanilino)-N-ethoxy-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide?
The canonical SMILES for 7-(2,5-dichloroanilino)-N-ethoxy-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide is CCONS(=O)(=O)c1cnn2c(Nc3cc(Cl)ccc3Cl)c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc12.
What is the InChIKey of 7-(2,5-dichloroanilino)-N-ethoxy-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide?
The InChIKey is USOBSOGQAXLKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2FN6O4S/c1-2-39-33-40(37,38)23-15-31-35-24(32-22-13-18(27)5-8-21(22)28)20(14-30-25(23)35)26(36)34-11-9-17(10-12-34)16-3-6-19(29)7-4-16/h3-8,13-15,17,32-33H,2,9-12H2,1H3.
What are the key properties of 7-(2,5-dichloroanilino)-N-ethoxy-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide?
7-(2,5-dichloroanilino)-N-ethoxy-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide has a molecular weight of 607.50 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-dichloroanilino)-N-ethoxy-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide is sourced from PubChem (CID 53378027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).