N-[3-[2-[2-(carbamoylamino)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide

C59H56F4N14O4S — CID 158416689

About N-[3-[2-[2-(carbamoylamino)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide

N-[3-[2-[2-(carbamoylamino)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide (PubChem CID 158416689) has the molecular formula C59H56F4N14O4S and a molecular weight of 1133.25 g/mol. Its IUPAC name is N-[3-[2-[2-(carbamoylamino)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-(carbamoylamino)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide
• PubChem CID: 158416689
• Molecular Formula: C59H56F4N14O4S
• Molecular Weight: 1133.25 g/mol
• Exact Mass: 1132.43
• IUPAC Name: N-[3-[2-[2-(carbamoylamino)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide
• SMILES: Cc1ccc(C(=O)Nc2cc(-n3ccnc3CN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1cnc(C(=O)NC2CC2)n1C.Cc1ccc(NC(=O)c2cc(F)cc(-n3cnc(CN4CCCC4)c3)c2)cc1C#Cc1cnc(NC(N)=O)s1
• InChI: InChI=1S/C31H30F3N7O2.C28H26FN7O2S/c1-19-5-6-21(13-20(19)7-10-25-17-36-28(40(25)4)30(43)37-23-8-9-23)29(42)38-24-14-22(31(32,33)34)15-26(16-24)41-12-11-35-27(41)18-39(2)3;1-18-4-6-22(11-19(18)5-7-25-14-31-28(39-25)34-27(30)38)33-26(37)20-10-21(29)13-24(12-20)36-16-23(32-17-36)15-35-8-2-3-9-35/h5-6,11-17,23H,8-9,18H2,1-4H3,(H,37,43)(H,38,42);4,6,10-14,16-17H,2-3,8-9,15H2,1H3,(H,33,37)(H3,30,31,34,38)
• InChIKey: GZZFPPSFYUGOMF-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 215.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.25
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(carbamoylamino)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[3-[2-[2-(carbamoylamino)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide (CID 158416689) is N-[3-[2-[2-(carbamoylamino)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[3-[2-[2-(carbamoylamino)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[3-[2-[2-(carbamoylamino)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide is Cc1ccc(C(=O)Nc2cc(-n3ccnc3CN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1cnc(C(=O)NC2CC2)n1C.Cc1ccc(NC(=O)c2cc(F)cc(-n3cnc(CN4CCCC4)c3)c2)cc1C#Cc1cnc(NC(N)=O)s1.

What is the InChIKey of N-[3-[2-[2-(carbamoylamino)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide?

The InChIKey is GZZFPPSFYUGOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O2.C28H26FN7O2S/c1-19-5-6-21(13-20(19)7-10-25-17-36-28(40(25)4)30(43)37-23-8-9-23)29(42)38-24-14-22(31(32,33)34)15-26(16-24)41-12-11-35-27(41)18-39(2)3;1-18-4-6-22(11-19(18)5-7-25-14-31-28(39-25)34-27(30)38)33-26(37)20-10-21(29)13-24(12-20)36-16-23(32-17-36)15-35-8-2-3-9-35/h5-6,11-17,23H,8-9,18H2,1-4H3,(H,37,43)(H,38,42);4,6,10-14,16-17H,2-3,8-9,15H2,1H3,(H,33,37)(H3,30,31,34,38).

What are the key properties of N-[3-[2-[2-(carbamoylamino)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide?

N-[3-[2-[2-(carbamoylamino)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide has a molecular weight of 1133.25 g/mol, XLogP of 9.05, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-(carbamoylamino)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 158416689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).