5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-fluorooxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide

C26H20Cl2FN5O3 — CID 126962652

IUPAC5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-fluorooxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide
SMILESO=C(NCC1(F)COC1)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C26H20Cl2FN5O3/c27-19-11-20(28)18(10-17(19)21-8-4-5-9-30-21)24(35)32-23-12-22(25(36)31-13-26(29)14-37-15-26)33-34(23)16-6-2-1-3-7-16/h1-12H,13-15H2,(H,31,36)(H,32,35)
InChIKeyZZBLBLQKZWBGBJ-UHFFFAOYSA-N
MW540.38 g/mol
LogP4.96
Rot. Bonds7

About 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-fluorooxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide

5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-fluorooxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 126962652) has the molecular formula C26H20Cl2FN5O3 and a molecular weight of 540.38 g/mol. Its IUPAC name is 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-fluorooxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-fluorooxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide
PubChem CID126962652
Molecular FormulaC26H20Cl2FN5O3
Molecular Weight540.38 g/mol
Exact Mass539.09
IUPAC Name5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-fluorooxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide
SMILESO=C(NCC1(F)COC1)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C26H20Cl2FN5O3/c27-19-11-20(28)18(10-17(19)21-8-4-5-9-30-21)24(35)32-23-12-22(25(36)31-13-26(29)14-37-15-26)33-34(23)16-6-2-1-3-7-16/h1-12H,13-15H2,(H,31,36)(H,32,35)
InChIKeyZZBLBLQKZWBGBJ-UHFFFAOYSA-N
XLogP4.96
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.38
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-fluorooxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-fluorooxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide (CID 126962652) is 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-fluorooxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-fluorooxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-fluorooxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide is O=C(NCC1(F)COC1)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-fluorooxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is ZZBLBLQKZWBGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2FN5O3/c27-19-11-20(28)18(10-17(19)21-8-4-5-9-30-21)24(35)32-23-12-22(25(36)31-13-26(29)14-37-15-26)33-34(23)16-6-2-1-3-7-16/h1-12H,13-15H2,(H,31,36)(H,32,35).
What are the key properties of 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-fluorooxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide?
5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-fluorooxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 540.38 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-fluorooxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).