1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C24H20BrF3N10O2 — CID 58066412

About 1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58066412) has the molecular formula C24H20BrF3N10O2 and a molecular weight of 617.39 g/mol. Its IUPAC name is 1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 58066412
• Molecular Formula: C24H20BrF3N10O2
• Molecular Weight: 617.39 g/mol
• Exact Mass: 616.09
• IUPAC Name: 1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• SMILES: [C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Br)c(C(=O)NC(C)C)c1
• InChI: InChI=1S/C24H20BrF3N10O2/c1-12(2)31-21(39)16-9-14(29-4)8-13(3)19(16)32-22(40)18-10-15(11-37-35-23(33-36-37)24(26,27)28)34-38(18)20-17(25)6-5-7-30-20/h5-10,12H,11H2,1-3H3,(H,31,39)(H,32,40)
• InChIKey: IWMXIIDJDJGHDY-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 136.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.39
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 58066412) is 1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is [C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Br)c(C(=O)NC(C)C)c1.

What is the InChIKey of 1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The InChIKey is IWMXIIDJDJGHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF3N10O2/c1-12(2)31-21(39)16-9-14(29-4)8-13(3)19(16)32-22(40)18-10-15(11-37-35-23(33-36-37)24(26,27)28)34-38(18)20-17(25)6-5-7-30-20/h5-10,12H,11H2,1-3H3,(H,31,39)(H,32,40).

What are the key properties of 1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 617.39 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58066412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).