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

C26H28BrClF3N6O3S+ — CID 156639079

IUPAC6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-1-ium-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
SMILESCC1(C)C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(Br)nc3Cl)n2)c2cccc(C(F)(F)F)n2)C[NH2+]1
InChIInChI=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)/p+1/t15-,18?/m1/s1
InChIKeyWWLLSRCQWKTMMU-NNJIEVJOSA-O
MW676.97 g/mol
LogP4.72
Rot. Bonds9

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

6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-1-ium-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (PubChem CID 156639079) has the molecular formula C26H28BrClF3N6O3S+ and a molecular weight of 676.97 g/mol. Its IUPAC name is 6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-1-ium-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-1-ium-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
PubChem CID156639079
Molecular FormulaC26H28BrClF3N6O3S+
Molecular Weight676.97 g/mol
Exact Mass675.08
IUPAC Name6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-1-ium-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
SMILESCC1(C)C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(Br)nc3Cl)n2)c2cccc(C(F)(F)F)n2)C[NH2+]1
InChIInChI=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)/p+1/t15-,18?/m1/s1
InChIKeyWWLLSRCQWKTMMU-NNJIEVJOSA-O
XLogP4.72
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.97
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-1-ium-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-[(3R)-5,5-dimethylpyrrolidin-1-ium-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (CID 156639079) is 6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-1-ium-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-[(3R)-5,5-dimethylpyrrolidin-1-ium-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-[(3R)-5,5-dimethylpyrrolidin-1-ium-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide is CC1(C)C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(Br)nc3Cl)n2)c2cccc(C(F)(F)F)n2)C[NH2+]1.
What is the InChIKey of 6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-1-ium-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?
The InChIKey is WWLLSRCQWKTMMU-NNJIEVJOSA-O. 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)/p+1/t15-,18?/m1/s1.
What are the key properties of 6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-1-ium-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?
6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-1-ium-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide has a molecular weight of 676.97 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-1-ium-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide is sourced from PubChem (CID 156639079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).