2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide

C27H20ClFN6O2 — CID 158294951

IUPAC2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide
SMILESO=C(CCC1=NN=CC1)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C27H20ClFN6O2/c28-21-10-8-17(26-22(29)7-4-13-30-26)15-20(21)27(37)32-25-16-23(24(36)11-9-18-12-14-31-33-18)34-35(25)19-5-2-1-3-6-19/h1-8,10,13-16H,9,11-12H2,(H,32,37)
InChIKeyGLULUNJVGUCQDV-UHFFFAOYSA-N
MW514.95 g/mol
LogP5.77
Rot. Bonds8

About 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide

2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide (PubChem CID 158294951) has the molecular formula C27H20ClFN6O2 and a molecular weight of 514.95 g/mol. Its IUPAC name is 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide
PubChem CID158294951
Molecular FormulaC27H20ClFN6O2
Molecular Weight514.95 g/mol
Exact Mass514.13
IUPAC Name2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide
SMILESO=C(CCC1=NN=CC1)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C27H20ClFN6O2/c28-21-10-8-17(26-22(29)7-4-13-30-26)15-20(21)27(37)32-25-16-23(24(36)11-9-18-12-14-31-33-18)34-35(25)19-5-2-1-3-6-19/h1-8,10,13-16H,9,11-12H2,(H,32,37)
InChIKeyGLULUNJVGUCQDV-UHFFFAOYSA-N
XLogP5.77
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.95
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide?
The IUPAC name of 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide (CID 158294951) is 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide.
What is the SMILES notation for 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide?
The canonical SMILES for 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide is O=C(CCC1=NN=CC1)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide?
The InChIKey is GLULUNJVGUCQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN6O2/c28-21-10-8-17(26-22(29)7-4-13-30-26)15-20(21)27(37)32-25-16-23(24(36)11-9-18-12-14-31-33-18)34-35(25)19-5-2-1-3-6-19/h1-8,10,13-16H,9,11-12H2,(H,32,37).
What are the key properties of 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide?
2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide has a molecular weight of 514.95 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide is sourced from PubChem (CID 158294951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).