3-amino-6-[3-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide;(3R)-3-[[3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoyl]amino]-2-tert-butylpyrrolidine-1-carboxylic acid;3-amino-N-methyl-6-[3-[(2-methylsulfanylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[(2-piperidin-1-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]methyl]phenyl]pyrazine-2-carboxamide

C116H129F3N30O12S — CID 173101105

IUPAC3-amino-6-[3-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide;(3R)-3-[[3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoyl]amino]-2-tert-butylpyrrolidine-1-carboxylic acid;3-amino-N-methyl-6-[3-[(2-methylsulfanylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[(2-piperidin-1-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]methyl]phenyl]pyrazine-2-carboxamide
SMILESCNC(=O)c1nc(-c2cccc(C(=O)NCc3ccc(C(C)(C)C)cc3)c2)cnc1N.CNC(=O)c1nc(-c2cccc(C(=O)NCc3ccccc3N3CCCCC3)c2)cnc1N.CNC(=O)c1nc(-c2cccc(C(=O)NCc3ccccc3SC)c2)cnc1N.CNC(=O)c1nc(-c2cccc(C(=O)N[C@@H]3CCN(C(=O)O)C3C(C)(C)C)c2)cnc1N.CNC(=O)c1nc(-c2cccc(CNC(=O)C3CCN(c4ncc(C(F)(F)F)cn4)CC3)c2)cnc1N
InChIInChI=1S/C25H28N6O2.C24H25F3N8O2.C24H27N5O2.C22H28N6O4.C21H21N5O2S/c1-27-25(33)22-23(26)28-16-20(30-22)17-9-7-10-18(14-17)24(32)29-15-19-8-3-4-11-21(19)31-12-5-2-6-13-31;1-29-22(37)19-20(28)30-13-18(34-19)16-4-2-3-14(9-16)10-31-21(36)15-5-7-35(8-6-15)23-32-11-17(12-33-23)24(25,26)27;1-24(2,3)18-10-8-15(9-11-18)13-28-22(30)17-7-5-6-16(12-17)19-14-27-21(25)20(29-19)23(31)26-4;1-22(2,3)17-14(8-9-28(17)21(31)32)27-19(29)13-7-5-6-12(10-13)15-11-25-18(23)16(26-15)20(30)24-4;1-23-21(28)18-19(22)24-12-16(26-18)13-7-5-8-14(10-13)20(27)25-11-15-6-3-4-9-17(15)29-2/h3-4,7-11,14,16H,2,5-6,12-13,15H2,1H3,(H2,26,28)(H,27,33)(H,29,32);2-4,9,11-13,15H,5-8,10H2,1H3,(H2,28,30)(H,29,37)(H,31,36);5-12,14H,13H2,1-4H3,(H2,25,27)(H,26,31)(H,28,30);5-7,10-11,14,17H,8-9H2,1-4H3,(H2,23,25)(H,24,30)(H,27,29)(H,31,32);3-10,12H,11H2,1-2H3,(H2,22,24)(H,23,28)(H,25,27)/t;;;14-,17?;/m...1./s1
InChIKeyKTMMBTPXNVKTPL-JGSPVQLSSA-N
MW2224.57 g/mol
LogP13.47
Rot. Bonds27

About 3-amino-6-[3-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide;(3R)-3-[[3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoyl]amino]-2-tert-butylpyrrolidine-1-carboxylic acid;3-amino-N-methyl-6-[3-[(2-methylsulfanylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[(2-piperidin-1-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]methyl]phenyl]pyrazine-2-carboxamide

3-amino-6-[3-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide;(3R)-3-[[3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoyl]amino]-2-tert-butylpyrrolidine-1-carboxylic acid;3-amino-N-methyl-6-[3-[(2-methylsulfanylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[(2-piperidin-1-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]methyl]phenyl]pyrazine-2-carboxamide (PubChem CID 173101105) has the molecular formula C116H129F3N30O12S and a molecular weight of 2224.57 g/mol. Its IUPAC name is 3-amino-6-[3-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide;(3R)-3-[[3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoyl]amino]-2-tert-butylpyrrolidine-1-carboxylic acid;3-amino-N-methyl-6-[3-[(2-methylsulfanylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[(2-piperidin-1-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]methyl]phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[3-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide;(3R)-3-[[3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoyl]amino]-2-tert-butylpyrrolidine-1-carboxylic acid;3-amino-N-methyl-6-[3-[(2-methylsulfanylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[(2-piperidin-1-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]methyl]phenyl]pyrazine-2-carboxamide
PubChem CID173101105
Molecular FormulaC116H129F3N30O12S
Molecular Weight2224.57 g/mol
Exact Mass2223.01
IUPAC Name3-amino-6-[3-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide;(3R)-3-[[3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoyl]amino]-2-tert-butylpyrrolidine-1-carboxylic acid;3-amino-N-methyl-6-[3-[(2-methylsulfanylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[(2-piperidin-1-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]methyl]phenyl]pyrazine-2-carboxamide
SMILESCNC(=O)c1nc(-c2cccc(C(=O)NCc3ccc(C(C)(C)C)cc3)c2)cnc1N.CNC(=O)c1nc(-c2cccc(C(=O)NCc3ccccc3N3CCCCC3)c2)cnc1N.CNC(=O)c1nc(-c2cccc(C(=O)NCc3ccccc3SC)c2)cnc1N.CNC(=O)c1nc(-c2cccc(C(=O)N[C@@H]3CCN(C(=O)O)C3C(C)(C)C)c2)cnc1N.CNC(=O)c1nc(-c2cccc(CNC(=O)C3CCN(c4ncc(C(F)(F)F)cn4)CC3)c2)cnc1N
InChIInChI=1S/C25H28N6O2.C24H25F3N8O2.C24H27N5O2.C22H28N6O4.C21H21N5O2S/c1-27-25(33)22-23(26)28-16-20(30-22)17-9-7-10-18(14-17)24(32)29-15-19-8-3-4-11-21(19)31-12-5-2-6-13-31;1-29-22(37)19-20(28)30-13-18(34-19)16-4-2-3-14(9-16)10-31-21(36)15-5-7-35(8-6-15)23-32-11-17(12-33-23)24(25,26)27;1-24(2,3)18-10-8-15(9-11-18)13-28-22(30)17-7-5-6-16(12-17)19-14-27-21(25)20(29-19)23(31)26-4;1-22(2,3)17-14(8-9-28(17)21(31)32)27-19(29)13-7-5-6-12(10-13)15-11-25-18(23)16(26-15)20(30)24-4;1-23-21(28)18-19(22)24-12-16(26-18)13-7-5-8-14(10-13)20(27)25-11-15-6-3-4-9-17(15)29-2/h3-4,7-11,14,16H,2,5-6,12-13,15H2,1H3,(H2,26,28)(H,27,33)(H,29,32);2-4,9,11-13,15H,5-8,10H2,1H3,(H2,28,30)(H,29,37)(H,31,36);5-12,14H,13H2,1-4H3,(H2,25,27)(H,26,31)(H,28,30);5-7,10-11,14,17H,8-9H2,1-4H3,(H2,23,25)(H,24,30)(H,27,29)(H,31,32);3-10,12H,11H2,1-2H3,(H2,22,24)(H,23,28)(H,25,27)/t;;;14-,17?;/m...1./s1
InChIKeyKTMMBTPXNVKTPL-JGSPVQLSSA-N
XLogP13.47
TPSA622.80 Ų
H-Bond Donors16
H-Bond Acceptors31
Rotatable Bonds27
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002224.57
LogP ≤ 513.47
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1031

Analyze 3-amino-6-[3-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide;(3R)-3-[[3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoyl]amino]-2-tert-butylpyrrolidine-1-carboxylic acid;3-amino-N-methyl-6-[3-[(2-methylsulfanylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[(2-piperidin-1-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]methyl]phenyl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[3-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide;(3R)-3-[[3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoyl]amino]-2-tert-butylpyrrolidine-1-carboxylic acid;3-amino-N-methyl-6-[3-[(2-methylsulfanylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[(2-piperidin-1-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]methyl]phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[3-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide;(3R)-3-[[3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoyl]amino]-2-tert-butylpyrrolidine-1-carboxylic acid;3-amino-N-methyl-6-[3-[(2-methylsulfanylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[(2-piperidin-1-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]methyl]phenyl]pyrazine-2-carboxamide (CID 173101105) is 3-amino-6-[3-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide;(3R)-3-[[3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoyl]amino]-2-tert-butylpyrrolidine-1-carboxylic acid;3-amino-N-methyl-6-[3-[(2-methylsulfanylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[(2-piperidin-1-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]methyl]phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[3-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide;(3R)-3-[[3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoyl]amino]-2-tert-butylpyrrolidine-1-carboxylic acid;3-amino-N-methyl-6-[3-[(2-methylsulfanylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[(2-piperidin-1-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]methyl]phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[3-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide;(3R)-3-[[3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoyl]amino]-2-tert-butylpyrrolidine-1-carboxylic acid;3-amino-N-methyl-6-[3-[(2-methylsulfanylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[(2-piperidin-1-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]methyl]phenyl]pyrazine-2-carboxamide is CNC(=O)c1nc(-c2cccc(C(=O)NCc3ccc(C(C)(C)C)cc3)c2)cnc1N.CNC(=O)c1nc(-c2cccc(C(=O)NCc3ccccc3N3CCCCC3)c2)cnc1N.CNC(=O)c1nc(-c2cccc(C(=O)NCc3ccccc3SC)c2)cnc1N.CNC(=O)c1nc(-c2cccc(C(=O)N[C@@H]3CCN(C(=O)O)C3C(C)(C)C)c2)cnc1N.CNC(=O)c1nc(-c2cccc(CNC(=O)C3CCN(c4ncc(C(F)(F)F)cn4)CC3)c2)cnc1N.
What is the InChIKey of 3-amino-6-[3-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide;(3R)-3-[[3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoyl]amino]-2-tert-butylpyrrolidine-1-carboxylic acid;3-amino-N-methyl-6-[3-[(2-methylsulfanylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[(2-piperidin-1-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]methyl]phenyl]pyrazine-2-carboxamide?
The InChIKey is KTMMBTPXNVKTPL-JGSPVQLSSA-N. The full InChI is InChI=1S/C25H28N6O2.C24H25F3N8O2.C24H27N5O2.C22H28N6O4.C21H21N5O2S/c1-27-25(33)22-23(26)28-16-20(30-22)17-9-7-10-18(14-17)24(32)29-15-19-8-3-4-11-21(19)31-12-5-2-6-13-31;1-29-22(37)19-20(28)30-13-18(34-19)16-4-2-3-14(9-16)10-31-21(36)15-5-7-35(8-6-15)23-32-11-17(12-33-23)24(25,26)27;1-24(2,3)18-10-8-15(9-11-18)13-28-22(30)17-7-5-6-16(12-17)19-14-27-21(25)20(29-19)23(31)26-4;1-22(2,3)17-14(8-9-28(17)21(31)32)27-19(29)13-7-5-6-12(10-13)15-11-25-18(23)16(26-15)20(30)24-4;1-23-21(28)18-19(22)24-12-16(26-18)13-7-5-8-14(10-13)20(27)25-11-15-6-3-4-9-17(15)29-2/h3-4,7-11,14,16H,2,5-6,12-13,15H2,1H3,(H2,26,28)(H,27,33)(H,29,32);2-4,9,11-13,15H,5-8,10H2,1H3,(H2,28,30)(H,29,37)(H,31,36);5-12,14H,13H2,1-4H3,(H2,25,27)(H,26,31)(H,28,30);5-7,10-11,14,17H,8-9H2,1-4H3,(H2,23,25)(H,24,30)(H,27,29)(H,31,32);3-10,12H,11H2,1-2H3,(H2,22,24)(H,23,28)(H,25,27)/t;;;14-,17?;/m...1./s1.
What are the key properties of 3-amino-6-[3-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide;(3R)-3-[[3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoyl]amino]-2-tert-butylpyrrolidine-1-carboxylic acid;3-amino-N-methyl-6-[3-[(2-methylsulfanylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[(2-piperidin-1-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]methyl]phenyl]pyrazine-2-carboxamide?
3-amino-6-[3-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide;(3R)-3-[[3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoyl]amino]-2-tert-butylpyrrolidine-1-carboxylic acid;3-amino-N-methyl-6-[3-[(2-methylsulfanylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[(2-piperidin-1-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]methyl]phenyl]pyrazine-2-carboxamide has a molecular weight of 2224.57 g/mol, XLogP of 13.47, 27 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[3-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide;(3R)-3-[[3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoyl]amino]-2-tert-butylpyrrolidine-1-carboxylic acid;3-amino-N-methyl-6-[3-[(2-methylsulfanylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[(2-piperidin-1-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;3-amino-N-methyl-6-[3-[[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]methyl]phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 173101105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).