N-[5-[3-isocyano-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;N-[5-[5-(methylamino)-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide

C108H124F3N25O9 — CID 158750419

About N-[5-[3-isocyano-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;N-[5-[5-(methylamino)-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide

N-[5-[3-isocyano-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;N-[5-[5-(methylamino)-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide (PubChem CID 158750419) has the molecular formula C108H124F3N25O9 and a molecular weight of 1973.34 g/mol. Its IUPAC name is N-[5-[3-isocyano-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;N-[5-[5-(methylamino)-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-[3-isocyano-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;N-[5-[5-(methylamino)-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide
• PubChem CID: 158750419
• Molecular Formula: C108H124F3N25O9
• Molecular Weight: 1973.34 g/mol
• Exact Mass: 1972.00
• IUPAC Name: N-[5-[3-isocyano-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;N-[5-[5-(methylamino)-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide
• SMILES: CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)c1.CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(OCCCN4CCCCC4)cc3)c2)n1.O=C(Nc1cc(-c2cncc(NCC(F)(F)F)n2)c[nH]c1=O)c1ccc(N2CCC[C@H]2CN2CCCC2)cc1.[C-]#[N+]c1cc(NC)cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)c1
• InChI: InChI=1S/C29H32N6O2.C27H30F3N7O2.C27H32N6O2.C25H30N6O3/c1-30-23-14-21(15-24(17-23)31-2)22-16-27(29(37)32-18-22)33-28(36)20-7-9-25(10-8-20)35-13-5-6-26(35)19-34-11-3-4-12-34;28-27(29,30)17-33-24-15-31-14-23(34-24)19-12-22(26(39)32-13-19)35-25(38)18-5-7-20(8-6-18)37-11-3-4-21(37)16-36-9-1-2-10-36;1-28-22-13-20(15-29-17-22)21-14-25(27(35)30-16-21)31-26(34)19-6-8-23(9-7-19)33-12-4-5-24(33)18-32-10-2-3-11-32;1-26-23-17-27-16-22(29-23)19-14-21(25(33)28-15-19)30-24(32)18-6-8-20(9-7-18)34-13-5-12-31-10-3-2-4-11-31/h7-10,14-18,26,30H,3-6,11-13,19H2,1H3,(H,32,37)(H,33,36);5-8,12-15,21H,1-4,9-11,16-17H2,(H,32,39)(H,33,34)(H,35,38);6-9,13-17,24,28H,2-5,10-12,18H2,1H3,(H,30,35)(H,31,34);6-9,14-17H,2-5,10-13H2,1H3,(H,26,29)(H,28,33)(H,30,32)/t26-;21-;24-;/m000./s1
• InChIKey: INKFNOHTXDYELQ-MZHZLHTHSA-N
• XLogP: 16.25
• TPSA: 396.68 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 31
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1973.34
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-isocyano-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;N-[5-[5-(methylamino)-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide?

The IUPAC name of N-[5-[3-isocyano-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;N-[5-[5-(methylamino)-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide (CID 158750419) is N-[5-[3-isocyano-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;N-[5-[5-(methylamino)-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide.

What is the SMILES notation for N-[5-[3-isocyano-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;N-[5-[5-(methylamino)-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide?

The canonical SMILES for N-[5-[3-isocyano-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;N-[5-[5-(methylamino)-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide is CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)c1.CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(OCCCN4CCCCC4)cc3)c2)n1.O=C(Nc1cc(-c2cncc(NCC(F)(F)F)n2)c[nH]c1=O)c1ccc(N2CCC[C@H]2CN2CCCC2)cc1.[C-]#[N+]c1cc(NC)cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)c1.

What is the InChIKey of N-[5-[3-isocyano-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;N-[5-[5-(methylamino)-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide?

The InChIKey is INKFNOHTXDYELQ-MZHZLHTHSA-N. The full InChI is InChI=1S/C29H32N6O2.C27H30F3N7O2.C27H32N6O2.C25H30N6O3/c1-30-23-14-21(15-24(17-23)31-2)22-16-27(29(37)32-18-22)33-28(36)20-7-9-25(10-8-20)35-13-5-6-26(35)19-34-11-3-4-12-34;28-27(29,30)17-33-24-15-31-14-23(34-24)19-12-22(26(39)32-13-19)35-25(38)18-5-7-20(8-6-18)37-11-3-4-21(37)16-36-9-1-2-10-36;1-28-22-13-20(15-29-17-22)21-14-25(27(35)30-16-21)31-26(34)19-6-8-23(9-7-19)33-12-4-5-24(33)18-32-10-2-3-11-32;1-26-23-17-27-16-22(29-23)19-14-21(25(33)28-15-19)30-24(32)18-6-8-20(9-7-18)34-13-5-12-31-10-3-2-4-11-31/h7-10,14-18,26,30H,3-6,11-13,19H2,1H3,(H,32,37)(H,33,36);5-8,12-15,21H,1-4,9-11,16-17H2,(H,32,39)(H,33,34)(H,35,38);6-9,13-17,24,28H,2-5,10-12,18H2,1H3,(H,30,35)(H,31,34);6-9,14-17H,2-5,10-13H2,1H3,(H,26,29)(H,28,33)(H,30,32)/t26-;21-;24-;/m000./s1.

What are the key properties of N-[5-[3-isocyano-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;N-[5-[5-(methylamino)-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide?

N-[5-[3-isocyano-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;N-[5-[5-(methylamino)-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide has a molecular weight of 1973.34 g/mol, XLogP of 16.25, 31 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-isocyano-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;N-[5-[5-(methylamino)-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide;N-[2-oxo-5-[6-(2,2,2-trifluoroethylamino)pyrazin-2-yl]-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 158750419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).