azepan-1-yl-[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;N-cyclohexyl-6-[(2,6-dimethylphenyl)sulfanylmethyl]pyridine-2-carboxamide;[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;(2,5-dimethylpyrrolidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C109H126F10N10O5S5 — CID 159042694

IUPACazepan-1-yl-[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;N-cyclohexyl-6-[(2,6-dimethylphenyl)sulfanylmethyl]pyridine-2-carboxamide;[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;(2,5-dimethylpyrrolidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC(F)(F)c1cccc(SCc2cccc(C(=O)N3CCCCCC3)n2)c1.CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cccc(CSc3cccc(C(F)(F)F)c3)n2)C1.CC1CCC(C)N1C(=O)c1cccc(CSc2cccc(C(F)(F)F)c2)n1.CCC1CCC(C)N(C(=O)c2cccc(CSc3cccc(C(C)(F)F)c3)n2)C1.Cc1cccc(C)c1SCc1cccc(C(=O)NC2CCCCC2)n1
InChIInChI=1S/C24H27F3N2OS.C23H28F2N2OS.C21H24F2N2OS.C21H26N2OS.C20H21F3N2OS/c1-22(2)11-18-12-23(3,14-22)15-29(18)21(30)20-9-5-7-17(28-20)13-31-19-8-4-6-16(10-19)24(25,26)27;1-4-17-12-11-16(2)27(14-17)22(28)21-10-6-8-19(26-21)15-29-20-9-5-7-18(13-20)23(3,24)25;1-21(22,23)16-8-6-10-18(14-16)27-15-17-9-7-11-19(24-17)20(26)25-12-4-2-3-5-13-25;1-15-8-6-9-16(2)20(15)25-14-18-12-7-13-19(22-18)21(24)23-17-10-4-3-5-11-17;1-13-9-10-14(2)25(13)19(26)18-8-4-6-16(24-18)12-27-17-7-3-5-15(11-17)20(21,22)23/h4-10,18H,11-15H2,1-3H3;5-10,13,16-17H,4,11-12,14-15H2,1-3H3;6-11,14H,2-5,12-13,15H2,1H3;6-9,12-13,17H,3-5,10-11,14H2,1-2H3,(H,23,24);3-8,11,13-14H,9-10,12H2,1-2H3/t18-,23-;;;;/m1..../s1
InChIKeyJWGOFGJZYIMVLM-LGVNROAMSA-N
MW2006.59 g/mol
LogP28.53
Rot. Bonds24

About azepan-1-yl-[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;N-cyclohexyl-6-[(2,6-dimethylphenyl)sulfanylmethyl]pyridine-2-carboxamide;[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;(2,5-dimethylpyrrolidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

azepan-1-yl-[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;N-cyclohexyl-6-[(2,6-dimethylphenyl)sulfanylmethyl]pyridine-2-carboxamide;[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;(2,5-dimethylpyrrolidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 159042694) has the molecular formula C109H126F10N10O5S5 and a molecular weight of 2006.59 g/mol. Its IUPAC name is azepan-1-yl-[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;N-cyclohexyl-6-[(2,6-dimethylphenyl)sulfanylmethyl]pyridine-2-carboxamide;[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;(2,5-dimethylpyrrolidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;N-cyclohexyl-6-[(2,6-dimethylphenyl)sulfanylmethyl]pyridine-2-carboxamide;[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;(2,5-dimethylpyrrolidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID159042694
Molecular FormulaC109H126F10N10O5S5
Molecular Weight2006.59 g/mol
Exact Mass2004.84
IUPAC Nameazepan-1-yl-[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;N-cyclohexyl-6-[(2,6-dimethylphenyl)sulfanylmethyl]pyridine-2-carboxamide;[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;(2,5-dimethylpyrrolidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC(F)(F)c1cccc(SCc2cccc(C(=O)N3CCCCCC3)n2)c1.CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cccc(CSc3cccc(C(F)(F)F)c3)n2)C1.CC1CCC(C)N1C(=O)c1cccc(CSc2cccc(C(F)(F)F)c2)n1.CCC1CCC(C)N(C(=O)c2cccc(CSc3cccc(C(C)(F)F)c3)n2)C1.Cc1cccc(C)c1SCc1cccc(C(=O)NC2CCCCC2)n1
InChIInChI=1S/C24H27F3N2OS.C23H28F2N2OS.C21H24F2N2OS.C21H26N2OS.C20H21F3N2OS/c1-22(2)11-18-12-23(3,14-22)15-29(18)21(30)20-9-5-7-17(28-20)13-31-19-8-4-6-16(10-19)24(25,26)27;1-4-17-12-11-16(2)27(14-17)22(28)21-10-6-8-19(26-21)15-29-20-9-5-7-18(13-20)23(3,24)25;1-21(22,23)16-8-6-10-18(14-16)27-15-17-9-7-11-19(24-17)20(26)25-12-4-2-3-5-13-25;1-15-8-6-9-16(2)20(15)25-14-18-12-7-13-19(22-18)21(24)23-17-10-4-3-5-11-17;1-13-9-10-14(2)25(13)19(26)18-8-4-6-16(24-18)12-27-17-7-3-5-15(11-17)20(21,22)23/h4-10,18H,11-15H2,1-3H3;5-10,13,16-17H,4,11-12,14-15H2,1-3H3;6-11,14H,2-5,12-13,15H2,1H3;6-9,12-13,17H,3-5,10-11,14H2,1-2H3,(H,23,24);3-8,11,13-14H,9-10,12H2,1-2H3/t18-,23-;;;;/m1..../s1
InChIKeyJWGOFGJZYIMVLM-LGVNROAMSA-N
XLogP28.53
TPSA174.79 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002006.59
LogP ≤ 528.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze azepan-1-yl-[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;N-cyclohexyl-6-[(2,6-dimethylphenyl)sulfanylmethyl]pyridine-2-carboxamide;[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;(2,5-dimethylpyrrolidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;N-cyclohexyl-6-[(2,6-dimethylphenyl)sulfanylmethyl]pyridine-2-carboxamide;[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;(2,5-dimethylpyrrolidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of azepan-1-yl-[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;N-cyclohexyl-6-[(2,6-dimethylphenyl)sulfanylmethyl]pyridine-2-carboxamide;[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;(2,5-dimethylpyrrolidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 159042694) is azepan-1-yl-[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;N-cyclohexyl-6-[(2,6-dimethylphenyl)sulfanylmethyl]pyridine-2-carboxamide;[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;(2,5-dimethylpyrrolidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for azepan-1-yl-[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;N-cyclohexyl-6-[(2,6-dimethylphenyl)sulfanylmethyl]pyridine-2-carboxamide;[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;(2,5-dimethylpyrrolidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for azepan-1-yl-[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;N-cyclohexyl-6-[(2,6-dimethylphenyl)sulfanylmethyl]pyridine-2-carboxamide;[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;(2,5-dimethylpyrrolidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is CC(F)(F)c1cccc(SCc2cccc(C(=O)N3CCCCCC3)n2)c1.CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cccc(CSc3cccc(C(F)(F)F)c3)n2)C1.CC1CCC(C)N1C(=O)c1cccc(CSc2cccc(C(F)(F)F)c2)n1.CCC1CCC(C)N(C(=O)c2cccc(CSc3cccc(C(C)(F)F)c3)n2)C1.Cc1cccc(C)c1SCc1cccc(C(=O)NC2CCCCC2)n1.
What is the InChIKey of azepan-1-yl-[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;N-cyclohexyl-6-[(2,6-dimethylphenyl)sulfanylmethyl]pyridine-2-carboxamide;[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;(2,5-dimethylpyrrolidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is JWGOFGJZYIMVLM-LGVNROAMSA-N. The full InChI is InChI=1S/C24H27F3N2OS.C23H28F2N2OS.C21H24F2N2OS.C21H26N2OS.C20H21F3N2OS/c1-22(2)11-18-12-23(3,14-22)15-29(18)21(30)20-9-5-7-17(28-20)13-31-19-8-4-6-16(10-19)24(25,26)27;1-4-17-12-11-16(2)27(14-17)22(28)21-10-6-8-19(26-21)15-29-20-9-5-7-18(13-20)23(3,24)25;1-21(22,23)16-8-6-10-18(14-16)27-15-17-9-7-11-19(24-17)20(26)25-12-4-2-3-5-13-25;1-15-8-6-9-16(2)20(15)25-14-18-12-7-13-19(22-18)21(24)23-17-10-4-3-5-11-17;1-13-9-10-14(2)25(13)19(26)18-8-4-6-16(24-18)12-27-17-7-3-5-15(11-17)20(21,22)23/h4-10,18H,11-15H2,1-3H3;5-10,13,16-17H,4,11-12,14-15H2,1-3H3;6-11,14H,2-5,12-13,15H2,1H3;6-9,12-13,17H,3-5,10-11,14H2,1-2H3,(H,23,24);3-8,11,13-14H,9-10,12H2,1-2H3/t18-,23-;;;;/m1..../s1.
What are the key properties of azepan-1-yl-[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;N-cyclohexyl-6-[(2,6-dimethylphenyl)sulfanylmethyl]pyridine-2-carboxamide;[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;(2,5-dimethylpyrrolidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
azepan-1-yl-[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;N-cyclohexyl-6-[(2,6-dimethylphenyl)sulfanylmethyl]pyridine-2-carboxamide;[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;(2,5-dimethylpyrrolidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 2006.59 g/mol, XLogP of 28.53, 24 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;N-cyclohexyl-6-[(2,6-dimethylphenyl)sulfanylmethyl]pyridine-2-carboxamide;[6-[[3-(1,1-difluoroethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;(2,5-dimethylpyrrolidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]methanone;[6-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 159042694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).