5-N-[4-bromo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-N-[4-(trifluoromethyl)phenyl]pyrazole-3,5-dicarboxamide

C28H23BrClF3N6O3 — CID 58057051

IUPAC5-N-[4-bromo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-N-[4-(trifluoromethyl)phenyl]pyrazole-3,5-dicarboxamide
SMILESCc1cc(Br)cc(C(=O)NC(C)C)c1NC(=O)c1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1-c1ncccc1Cl
InChIInChI=1S/C28H23BrClF3N6O3/c1-14(2)35-25(40)19-12-17(29)11-15(3)23(19)37-27(42)22-13-21(38-39(22)24-20(30)5-4-10-34-24)26(41)36-18-8-6-16(7-9-18)28(31,32)33/h4-14H,1-3H3,(H,35,40)(H,36,41)(H,37,42)
InChIKeyDJANSNCJQBBPND-UHFFFAOYSA-N
MW663.88 g/mol
LogP6.65
Rot. Bonds7

About 5-N-[4-bromo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-N-[4-(trifluoromethyl)phenyl]pyrazole-3,5-dicarboxamide

5-N-[4-bromo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-N-[4-(trifluoromethyl)phenyl]pyrazole-3,5-dicarboxamide (PubChem CID 58057051) has the molecular formula C28H23BrClF3N6O3 and a molecular weight of 663.88 g/mol. Its IUPAC name is 5-N-[4-bromo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-N-[4-(trifluoromethyl)phenyl]pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[4-bromo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-N-[4-(trifluoromethyl)phenyl]pyrazole-3,5-dicarboxamide
PubChem CID58057051
Molecular FormulaC28H23BrClF3N6O3
Molecular Weight663.88 g/mol
Exact Mass662.07
IUPAC Name5-N-[4-bromo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-N-[4-(trifluoromethyl)phenyl]pyrazole-3,5-dicarboxamide
SMILESCc1cc(Br)cc(C(=O)NC(C)C)c1NC(=O)c1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1-c1ncccc1Cl
InChIInChI=1S/C28H23BrClF3N6O3/c1-14(2)35-25(40)19-12-17(29)11-15(3)23(19)37-27(42)22-13-21(38-39(22)24-20(30)5-4-10-34-24)26(41)36-18-8-6-16(7-9-18)28(31,32)33/h4-14H,1-3H3,(H,35,40)(H,36,41)(H,37,42)
InChIKeyDJANSNCJQBBPND-UHFFFAOYSA-N
XLogP6.65
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.88
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-N-[4-bromo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-N-[4-(trifluoromethyl)phenyl]pyrazole-3,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-[4-bromo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-N-[4-(trifluoromethyl)phenyl]pyrazole-3,5-dicarboxamide?
The IUPAC name of 5-N-[4-bromo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-N-[4-(trifluoromethyl)phenyl]pyrazole-3,5-dicarboxamide (CID 58057051) is 5-N-[4-bromo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-N-[4-(trifluoromethyl)phenyl]pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 5-N-[4-bromo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-N-[4-(trifluoromethyl)phenyl]pyrazole-3,5-dicarboxamide?
The canonical SMILES for 5-N-[4-bromo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-N-[4-(trifluoromethyl)phenyl]pyrazole-3,5-dicarboxamide is Cc1cc(Br)cc(C(=O)NC(C)C)c1NC(=O)c1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1-c1ncccc1Cl.
What is the InChIKey of 5-N-[4-bromo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-N-[4-(trifluoromethyl)phenyl]pyrazole-3,5-dicarboxamide?
The InChIKey is DJANSNCJQBBPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrClF3N6O3/c1-14(2)35-25(40)19-12-17(29)11-15(3)23(19)37-27(42)22-13-21(38-39(22)24-20(30)5-4-10-34-24)26(41)36-18-8-6-16(7-9-18)28(31,32)33/h4-14H,1-3H3,(H,35,40)(H,36,41)(H,37,42).
What are the key properties of 5-N-[4-bromo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-N-[4-(trifluoromethyl)phenyl]pyrazole-3,5-dicarboxamide?
5-N-[4-bromo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-N-[4-(trifluoromethyl)phenyl]pyrazole-3,5-dicarboxamide has a molecular weight of 663.88 g/mol, XLogP of 6.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[4-bromo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-N-[4-(trifluoromethyl)phenyl]pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 58057051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).