3-bromo-N-[4-chloro-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C25H18BrCl3F3N7O2 — CID 88973115

IUPAC3-bromo-N-[4-chloro-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C25H18BrCl3F3N7O2/c1-12-7-14(27)9-15(23(40)35-6-5-33-21-17(29)8-13(11-36-21)25(30,31)32)20(12)37-24(41)18-10-19(26)38-39(18)22-16(28)3-2-4-34-22/h2-4,7-11H,5-6H2,1H3,(H,33,36)(H,35,40)(H,37,41)
InChIKeyZERDJBROMAGPSP-UHFFFAOYSA-N
MW691.72 g/mol
LogP6.81
Rot. Bonds8

About 3-bromo-N-[4-chloro-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

3-bromo-N-[4-chloro-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 88973115) has the molecular formula C25H18BrCl3F3N7O2 and a molecular weight of 691.72 g/mol. Its IUPAC name is 3-bromo-N-[4-chloro-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[4-chloro-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
PubChem CID88973115
Molecular FormulaC25H18BrCl3F3N7O2
Molecular Weight691.72 g/mol
Exact Mass688.97
IUPAC Name3-bromo-N-[4-chloro-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C25H18BrCl3F3N7O2/c1-12-7-14(27)9-15(23(40)35-6-5-33-21-17(29)8-13(11-36-21)25(30,31)32)20(12)37-24(41)18-10-19(26)38-39(18)22-16(28)3-2-4-34-22/h2-4,7-11H,5-6H2,1H3,(H,33,36)(H,35,40)(H,37,41)
InChIKeyZERDJBROMAGPSP-UHFFFAOYSA-N
XLogP6.81
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.72
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-chloro-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-N-[4-chloro-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 88973115) is 3-bromo-N-[4-chloro-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-N-[4-chloro-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-N-[4-chloro-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.
What is the InChIKey of 3-bromo-N-[4-chloro-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The InChIKey is ZERDJBROMAGPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrCl3F3N7O2/c1-12-7-14(27)9-15(23(40)35-6-5-33-21-17(29)8-13(11-36-21)25(30,31)32)20(12)37-24(41)18-10-19(26)38-39(18)22-16(28)3-2-4-34-22/h2-4,7-11H,5-6H2,1H3,(H,33,36)(H,35,40)(H,37,41).
What are the key properties of 3-bromo-N-[4-chloro-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
3-bromo-N-[4-chloro-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 691.72 g/mol, XLogP of 6.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-chloro-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 88973115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).