1-(3-bromo-2-pyridinyl)-N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C25H22BrF3N10O2 — CID 58066415

About 1-(3-bromo-2-pyridinyl)-N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

1-(3-bromo-2-pyridinyl)-N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58066415) has the molecular formula C25H22BrF3N10O2 and a molecular weight of 631.42 g/mol. Its IUPAC name is 1-(3-bromo-2-pyridinyl)-N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-bromo-2-pyridinyl)-N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 58066415
• Molecular Formula: C25H22BrF3N10O2
• Molecular Weight: 631.42 g/mol
• Exact Mass: 630.11
• IUPAC Name: 1-(3-bromo-2-pyridinyl)-N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-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)C)c1
• InChI: InChI=1S/C25H22BrF3N10O2/c1-13-9-14(30-5)10-16(21(40)33-24(2,3)4)19(13)32-22(41)18-11-15(12-38-36-23(34-37-38)25(27,28)29)35-39(18)20-17(26)7-6-8-31-20/h6-11H,12H2,1-4H3,(H,32,41)(H,33,40)
• InChIKey: ZGGLPRIWBJMGPA-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 136.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.42
LogP ≤ 5	4.72
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-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(3-bromo-2-pyridinyl)-N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 58066415) is 1-(3-bromo-2-pyridinyl)-N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

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

The canonical SMILES for 1-(3-bromo-2-pyridinyl)-N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-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)C)c1.

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

The InChIKey is ZGGLPRIWBJMGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrF3N10O2/c1-13-9-14(30-5)10-16(21(40)33-24(2,3)4)19(13)32-22(41)18-11-15(12-38-36-23(34-37-38)25(27,28)29)35-39(18)20-17(26)7-6-8-31-20/h6-11H,12H2,1-4H3,(H,32,41)(H,33,40).

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

1-(3-bromo-2-pyridinyl)-N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 631.42 g/mol, XLogP of 4.72, 6 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-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58066415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).