3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[[4-(3-fluorophenyl)-1-sulfamoylazepan-4-yl]methyl]pyrazine-2-carboxamide;tert-butyl N-[4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepan-1-yl]sulfonylcarbamate;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate

C71H95F3N20O13S3 — CID 159231267

IUPAC3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[[4-(3-fluorophenyl)-1-sulfamoylazepan-4-yl]methyl]pyrazine-2-carboxamide;tert-butyl N-[4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepan-1-yl]sulfonylcarbamate;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)N1CCCC(CNC(=O)c2nccnc2N)(c2cccc(F)c2)CC1.CN(C)c1cc[n+](S(=O)(=O)N=C([O-])OC(C)(C)C)cc1.Nc1nccnc1C(=O)NCC1(c2cccc(F)c2)CCCN(S(N)(=O)=O)CC1.Nc1nccnc1C(=O)NCC1(c2cccc(F)c2)CCCNCC1
InChIInChI=1S/C23H31FN6O5S.C18H23FN6O3S.C18H22FN5O.C12H19N3O4S/c1-22(2,3)35-21(32)29-36(33,34)30-12-5-8-23(9-13-30,16-6-4-7-17(24)14-16)15-28-20(31)18-19(25)27-11-10-26-18;19-14-4-1-3-13(11-14)18(5-2-9-25(10-6-18)29(21,27)28)12-24-17(26)15-16(20)23-8-7-22-15;19-14-4-1-3-13(11-14)18(5-2-7-21-8-6-18)12-24-17(25)15-16(20)23-10-9-22-15;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5/h4,6-7,10-11,14H,5,8-9,12-13,15H2,1-3H3,(H2,25,27)(H,28,31)(H,29,32);1,3-4,7-8,11H,2,5-6,9-10,12H2,(H2,20,23)(H,24,26)(H2,21,27,28);1,3-4,9-11,21H,2,5-8,12H2,(H2,20,23)(H,24,25);6-9H,1-5H3
InChIKeyKSXVLQAXSOVQOQ-UHFFFAOYSA-N
MW1589.86 g/mol
LogP3.98
Rot. Bonds18

About 3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[[4-(3-fluorophenyl)-1-sulfamoylazepan-4-yl]methyl]pyrazine-2-carboxamide;tert-butyl N-[4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepan-1-yl]sulfonylcarbamate;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate

3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[[4-(3-fluorophenyl)-1-sulfamoylazepan-4-yl]methyl]pyrazine-2-carboxamide;tert-butyl N-[4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepan-1-yl]sulfonylcarbamate;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate (PubChem CID 159231267) has the molecular formula C71H95F3N20O13S3 and a molecular weight of 1589.86 g/mol. Its IUPAC name is 3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[[4-(3-fluorophenyl)-1-sulfamoylazepan-4-yl]methyl]pyrazine-2-carboxamide;tert-butyl N-[4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepan-1-yl]sulfonylcarbamate;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate.

Molecular Properties

Compound Name3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[[4-(3-fluorophenyl)-1-sulfamoylazepan-4-yl]methyl]pyrazine-2-carboxamide;tert-butyl N-[4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepan-1-yl]sulfonylcarbamate;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate
PubChem CID159231267
Molecular FormulaC71H95F3N20O13S3
Molecular Weight1589.86 g/mol
Exact Mass1588.65
IUPAC Name3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[[4-(3-fluorophenyl)-1-sulfamoylazepan-4-yl]methyl]pyrazine-2-carboxamide;tert-butyl N-[4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepan-1-yl]sulfonylcarbamate;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)N1CCCC(CNC(=O)c2nccnc2N)(c2cccc(F)c2)CC1.CN(C)c1cc[n+](S(=O)(=O)N=C([O-])OC(C)(C)C)cc1.Nc1nccnc1C(=O)NCC1(c2cccc(F)c2)CCCN(S(N)(=O)=O)CC1.Nc1nccnc1C(=O)NCC1(c2cccc(F)c2)CCCNCC1
InChIInChI=1S/C23H31FN6O5S.C18H23FN6O3S.C18H22FN5O.C12H19N3O4S/c1-22(2,3)35-21(32)29-36(33,34)30-12-5-8-23(9-13-30,16-6-4-7-17(24)14-16)15-28-20(31)18-19(25)27-11-10-26-18;19-14-4-1-3-13(11-14)18(5-2-9-25(10-6-18)29(21,27)28)12-24-17(26)15-16(20)23-8-7-22-15;19-14-4-1-3-13(11-14)18(5-2-7-21-8-6-18)12-24-17(25)15-16(20)23-10-9-22-15;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5/h4,6-7,10-11,14H,5,8-9,12-13,15H2,1-3H3,(H2,25,27)(H,28,31)(H,29,32);1,3-4,7-8,11H,2,5-6,9-10,12H2,(H2,20,23)(H,24,26)(H2,21,27,28);1,3-4,9-11,21H,2,5-8,12H2,(H2,20,23)(H,24,25);6-9H,1-5H3
InChIKeyKSXVLQAXSOVQOQ-UHFFFAOYSA-N
XLogP3.98
TPSA479.75 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001589.86
LogP ≤ 53.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[[4-(3-fluorophenyl)-1-sulfamoylazepan-4-yl]methyl]pyrazine-2-carboxamide;tert-butyl N-[4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepan-1-yl]sulfonylcarbamate;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The IUPAC name of 3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[[4-(3-fluorophenyl)-1-sulfamoylazepan-4-yl]methyl]pyrazine-2-carboxamide;tert-butyl N-[4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepan-1-yl]sulfonylcarbamate;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate (CID 159231267) is 3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[[4-(3-fluorophenyl)-1-sulfamoylazepan-4-yl]methyl]pyrazine-2-carboxamide;tert-butyl N-[4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepan-1-yl]sulfonylcarbamate;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate.
What is the SMILES notation for 3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[[4-(3-fluorophenyl)-1-sulfamoylazepan-4-yl]methyl]pyrazine-2-carboxamide;tert-butyl N-[4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepan-1-yl]sulfonylcarbamate;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The canonical SMILES for 3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[[4-(3-fluorophenyl)-1-sulfamoylazepan-4-yl]methyl]pyrazine-2-carboxamide;tert-butyl N-[4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepan-1-yl]sulfonylcarbamate;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate is CC(C)(C)OC(=O)NS(=O)(=O)N1CCCC(CNC(=O)c2nccnc2N)(c2cccc(F)c2)CC1.CN(C)c1cc[n+](S(=O)(=O)N=C([O-])OC(C)(C)C)cc1.Nc1nccnc1C(=O)NCC1(c2cccc(F)c2)CCCN(S(N)(=O)=O)CC1.Nc1nccnc1C(=O)NCC1(c2cccc(F)c2)CCCNCC1.
What is the InChIKey of 3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[[4-(3-fluorophenyl)-1-sulfamoylazepan-4-yl]methyl]pyrazine-2-carboxamide;tert-butyl N-[4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepan-1-yl]sulfonylcarbamate;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The InChIKey is KSXVLQAXSOVQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6O5S.C18H23FN6O3S.C18H22FN5O.C12H19N3O4S/c1-22(2,3)35-21(32)29-36(33,34)30-12-5-8-23(9-13-30,16-6-4-7-17(24)14-16)15-28-20(31)18-19(25)27-11-10-26-18;19-14-4-1-3-13(11-14)18(5-2-9-25(10-6-18)29(21,27)28)12-24-17(26)15-16(20)23-8-7-22-15;19-14-4-1-3-13(11-14)18(5-2-7-21-8-6-18)12-24-17(25)15-16(20)23-10-9-22-15;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5/h4,6-7,10-11,14H,5,8-9,12-13,15H2,1-3H3,(H2,25,27)(H,28,31)(H,29,32);1,3-4,7-8,11H,2,5-6,9-10,12H2,(H2,20,23)(H,24,26)(H2,21,27,28);1,3-4,9-11,21H,2,5-8,12H2,(H2,20,23)(H,24,25);6-9H,1-5H3.
What are the key properties of 3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[[4-(3-fluorophenyl)-1-sulfamoylazepan-4-yl]methyl]pyrazine-2-carboxamide;tert-butyl N-[4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepan-1-yl]sulfonylcarbamate;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate?
3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[[4-(3-fluorophenyl)-1-sulfamoylazepan-4-yl]methyl]pyrazine-2-carboxamide;tert-butyl N-[4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepan-1-yl]sulfonylcarbamate;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate has a molecular weight of 1589.86 g/mol, XLogP of 3.98, 18 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[[4-(3-fluorophenyl)-1-sulfamoylazepan-4-yl]methyl]pyrazine-2-carboxamide;tert-butyl N-[4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepan-1-yl]sulfonylcarbamate;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate is sourced from PubChem (CID 159231267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).