5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-yl-2-oxoethyl)-1-phenylpyrazole-3-carboxamide

C28H24ClFN6O4 — CID 126962871

IUPAC5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-yl-2-oxoethyl)-1-phenylpyrazole-3-carboxamide
SMILESO=C(NCC(=O)N1CCOCC1)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C28H24ClFN6O4/c29-21-15-22(30)20(23-8-4-5-9-31-23)14-19(21)27(38)33-25-16-24(34-36(25)18-6-2-1-3-7-18)28(39)32-17-26(37)35-10-12-40-13-11-35/h1-9,14-16H,10-13,17H2,(H,32,39)(H,33,38)
InChIKeyIXNORKGYXOEOFD-UHFFFAOYSA-N
MW562.99 g/mol
LogP3.57
Rot. Bonds7

About 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-yl-2-oxoethyl)-1-phenylpyrazole-3-carboxamide

5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-yl-2-oxoethyl)-1-phenylpyrazole-3-carboxamide (PubChem CID 126962871) has the molecular formula C28H24ClFN6O4 and a molecular weight of 562.99 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-yl-2-oxoethyl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-yl-2-oxoethyl)-1-phenylpyrazole-3-carboxamide
PubChem CID126962871
Molecular FormulaC28H24ClFN6O4
Molecular Weight562.99 g/mol
Exact Mass562.15
IUPAC Name5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-yl-2-oxoethyl)-1-phenylpyrazole-3-carboxamide
SMILESO=C(NCC(=O)N1CCOCC1)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C28H24ClFN6O4/c29-21-15-22(30)20(23-8-4-5-9-31-23)14-19(21)27(38)33-25-16-24(34-36(25)18-6-2-1-3-7-18)28(39)32-17-26(37)35-10-12-40-13-11-35/h1-9,14-16H,10-13,17H2,(H,32,39)(H,33,38)
InChIKeyIXNORKGYXOEOFD-UHFFFAOYSA-N
XLogP3.57
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.99
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-yl-2-oxoethyl)-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-yl-2-oxoethyl)-1-phenylpyrazole-3-carboxamide (CID 126962871) is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-yl-2-oxoethyl)-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-yl-2-oxoethyl)-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-yl-2-oxoethyl)-1-phenylpyrazole-3-carboxamide is O=C(NCC(=O)N1CCOCC1)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-yl-2-oxoethyl)-1-phenylpyrazole-3-carboxamide?
The InChIKey is IXNORKGYXOEOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN6O4/c29-21-15-22(30)20(23-8-4-5-9-31-23)14-19(21)27(38)33-25-16-24(34-36(25)18-6-2-1-3-7-18)28(39)32-17-26(37)35-10-12-40-13-11-35/h1-9,14-16H,10-13,17H2,(H,32,39)(H,33,38).
What are the key properties of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-yl-2-oxoethyl)-1-phenylpyrazole-3-carboxamide?
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-yl-2-oxoethyl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 562.99 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-yl-2-oxoethyl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).