6-bromo-2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide

C26H27BrClF3N6O3S — CID 156639168

About 6-bromo-2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide

6-bromo-2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (PubChem CID 156639168) has the molecular formula C26H27BrClF3N6O3S and a molecular weight of 675.96 g/mol. Its IUPAC name is 6-bromo-2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
• PubChem CID: 156639168
• Molecular Formula: C26H27BrClF3N6O3S
• Molecular Weight: 675.96 g/mol
• Exact Mass: 674.07
• IUPAC Name: 6-bromo-2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
• SMILES: CC1(C)CC(CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(Br)nc3Cl)n2)c2cccc(C(F)(F)F)n2)CN1
• InChI: InChI=1S/C26H27BrClF3N6O3S/c1-25(2)13-15(14-32-25)9-11-18(17-5-3-6-19(33-17)26(29,30)31)34-21-7-4-8-22(36-21)41(39,40)37-24(38)16-10-12-20(27)35-23(16)28/h3-8,10,12,15,18,32H,9,11,13-14H2,1-2H3,(H,34,36)(H,37,38)
• InChIKey: WWLLSRCQWKTMMU-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 125.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.96
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

The IUPAC name of 6-bromo-2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (CID 156639168) is 6-bromo-2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-bromo-2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

The canonical SMILES for 6-bromo-2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide is CC1(C)CC(CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(Br)nc3Cl)n2)c2cccc(C(F)(F)F)n2)CN1.

What is the InChIKey of 6-bromo-2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

The InChIKey is WWLLSRCQWKTMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrClF3N6O3S/c1-25(2)13-15(14-32-25)9-11-18(17-5-3-6-19(33-17)26(29,30)31)34-21-7-4-8-22(36-21)41(39,40)37-24(38)16-10-12-20(27)35-23(16)28/h3-8,10,12,15,18,32H,9,11,13-14H2,1-2H3,(H,34,36)(H,37,38).

What are the key properties of 6-bromo-2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

6-bromo-2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide has a molecular weight of 675.96 g/mol, XLogP of 5.75, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide is sourced from PubChem (CID 156639168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).