2-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(6-methyl-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]ethanone;N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(trifluoromethoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(2,3-dimethylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C80H96F4N14O11S3 — CID 158625618

About 2-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(6-methyl-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]ethanone;N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(trifluoromethoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(2,3-dimethylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

2-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(6-methyl-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]ethanone;N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(trifluoromethoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(2,3-dimethylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 158625618) has the molecular formula C80H96F4N14O11S3 and a molecular weight of 1601.93 g/mol. Its IUPAC name is 2-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(6-methyl-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]ethanone;N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(trifluoromethoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(2,3-dimethylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(6-methyl-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]ethanone;N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(trifluoromethoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(2,3-dimethylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 158625618
• Molecular Formula: C80H96F4N14O11S3
• Molecular Weight: 1601.93 g/mol
• Exact Mass: 1600.65
• IUPAC Name: 2-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(6-methyl-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]ethanone;N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(trifluoromethoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(2,3-dimethylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: CC(C)COc1cc(F)cc(-c2ccc(C(=O)CS(=O)(=O)c3cccc(CN)n3)c(N3CC4CC(C3)C4C)n2)c1.C[C@@H]1CN(c2nc(-c3ccc(OC(F)(F)F)cc3)ccc2C(=O)NS(=O)(=O)c2cccnc2N)C(C)(C)C1.Cc1cccc(-c2ccc(C(=O)NS(=O)(=O)N3CC[C@H](N)C3)c(N3C[C@@H](C)CC3(C)C)n2)c1C
• InChI: InChI=1S/C30H35FN4O4S.C25H26F3N5O4S.C25H35N5O3S/c1-18(2)16-39-25-11-20(10-23(31)12-25)27-8-7-26(30(34-27)35-14-21-9-22(15-35)19(21)3)28(36)17-40(37,38)29-6-4-5-24(13-32)33-29;1-15-13-24(2,3)33(14-15)22-18(23(34)32-38(35,36)20-5-4-12-30-21(20)29)10-11-19(31-22)16-6-8-17(9-7-16)37-25(26,27)28;1-16-13-25(4,5)30(14-16)23-21(24(31)28-34(32,33)29-12-11-19(26)15-29)9-10-22(27-23)20-8-6-7-17(2)18(20)3/h4-8,10-12,18-19,21-22H,9,13-17,32H2,1-3H3;4-12,15H,13-14H2,1-3H3,(H2,29,30)(H,32,34);6-10,16,19H,11-15,26H2,1-5H3,(H,28,31)/t;15-;16-,19-/m.00/s1
• InChIKey: HYOCADCYWMEFDM-UKDUQEBXSA-N
• XLogP: 11.89
• TPSA: 351.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1601.93
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(6-methyl-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]ethanone;N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(trifluoromethoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(2,3-dimethylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(6-methyl-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]ethanone;N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(trifluoromethoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(2,3-dimethylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 158625618) is 2-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(6-methyl-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]ethanone;N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(trifluoromethoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(2,3-dimethylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(6-methyl-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]ethanone;N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(trifluoromethoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(2,3-dimethylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(6-methyl-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]ethanone;N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(trifluoromethoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(2,3-dimethylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)CS(=O)(=O)c3cccc(CN)n3)c(N3CC4CC(C3)C4C)n2)c1.C[C@@H]1CN(c2nc(-c3ccc(OC(F)(F)F)cc3)ccc2C(=O)NS(=O)(=O)c2cccnc2N)C(C)(C)C1.Cc1cccc(-c2ccc(C(=O)NS(=O)(=O)N3CC[C@H](N)C3)c(N3C[C@@H](C)CC3(C)C)n2)c1C.

What is the InChIKey of 2-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(6-methyl-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]ethanone;N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(trifluoromethoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(2,3-dimethylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is HYOCADCYWMEFDM-UKDUQEBXSA-N. The full InChI is InChI=1S/C30H35FN4O4S.C25H26F3N5O4S.C25H35N5O3S/c1-18(2)16-39-25-11-20(10-23(31)12-25)27-8-7-26(30(34-27)35-14-21-9-22(15-35)19(21)3)28(36)17-40(37,38)29-6-4-5-24(13-32)33-29;1-15-13-24(2,3)33(14-15)22-18(23(34)32-38(35,36)20-5-4-12-30-21(20)29)10-11-19(31-22)16-6-8-17(9-7-16)37-25(26,27)28;1-16-13-25(4,5)30(14-16)23-21(24(31)28-34(32,33)29-12-11-19(26)15-29)9-10-22(27-23)20-8-6-7-17(2)18(20)3/h4-8,10-12,18-19,21-22H,9,13-17,32H2,1-3H3;4-12,15H,13-14H2,1-3H3,(H2,29,30)(H,32,34);6-10,16,19H,11-15,26H2,1-5H3,(H,28,31)/t;15-;16-,19-/m.00/s1.

What are the key properties of 2-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(6-methyl-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]ethanone;N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(trifluoromethoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(2,3-dimethylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

2-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(6-methyl-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]ethanone;N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(trifluoromethoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(2,3-dimethylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 1601.93 g/mol, XLogP of 11.89, 21 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-1-[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(6-methyl-3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]ethanone;N-[(2-amino-3-pyridinyl)sulfonyl]-6-[4-(trifluoromethoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-(2,3-dimethylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 158625618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).