tert-butyl 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;3-(2-cinnolin-4-ylethynyl)-4-methyl-N-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide

C94H84F9N15O5 — CID 157453485

About tert-butyl 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;3-(2-cinnolin-4-ylethynyl)-4-methyl-N-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide

tert-butyl 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;3-(2-cinnolin-4-ylethynyl)-4-methyl-N-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide (PubChem CID 157453485) has the molecular formula C94H84F9N15O5 and a molecular weight of 1674.79 g/mol. Its IUPAC name is tert-butyl 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;3-(2-cinnolin-4-ylethynyl)-4-methyl-N-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: tert-butyl 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;3-(2-cinnolin-4-ylethynyl)-4-methyl-N-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide
• PubChem CID: 157453485
• Molecular Formula: C94H84F9N15O5
• Molecular Weight: 1674.79 g/mol
• Exact Mass: 1673.66
• IUPAC Name: tert-butyl 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;3-(2-cinnolin-4-ylethynyl)-4-methyl-N-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cncc(CN2CCCC2)c1.Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cncc2c1CCCN2C(=O)OC(C)(C)C.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2NCCN2CCCC2)cc1C#Cc1cnnc2ccccc12
• InChI: InChI=1S/C33H30F3N5O3.C31H28F3N5O.C30H26F3N5O/c1-21-7-8-23(30(42)39-26-15-25(33(34,35)36)16-27(17-26)40-13-11-37-20-40)14-22(21)9-10-24-18-38-19-29-28(24)6-5-12-41(29)31(43)44-32(2,3)4;1-21-8-9-23(18-22(21)10-11-24-20-36-38-27-7-3-2-6-26(24)27)30(40)37-29-19-25(31(32,33)34)12-13-28(29)35-14-17-39-15-4-5-16-39;1-21-4-6-25(13-24(21)7-5-22-12-23(18-35-17-22)19-37-9-2-3-10-37)29(39)36-27-14-26(30(31,32)33)15-28(16-27)38-11-8-34-20-38/h7-8,11,13-20H,5-6,12H2,1-4H3,(H,39,42);2-3,6-9,12-13,18-20,35H,4-5,14-17H2,1H3,(H,37,40);4,6,8,11-18,20H,2-3,9-10,19H2,1H3,(H,36,39)
• InChIKey: BTBMHODNAAMNAN-UHFFFAOYSA-N
• XLogP: 18.89
• TPSA: 222.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1674.79
LogP ≤ 5	18.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;3-(2-cinnolin-4-ylethynyl)-4-methyl-N-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide?

The IUPAC name of tert-butyl 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;3-(2-cinnolin-4-ylethynyl)-4-methyl-N-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide (CID 157453485) is tert-butyl 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;3-(2-cinnolin-4-ylethynyl)-4-methyl-N-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide.

What is the SMILES notation for tert-butyl 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;3-(2-cinnolin-4-ylethynyl)-4-methyl-N-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide?

The canonical SMILES for tert-butyl 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;3-(2-cinnolin-4-ylethynyl)-4-methyl-N-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide is Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cncc(CN2CCCC2)c1.Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cncc2c1CCCN2C(=O)OC(C)(C)C.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2NCCN2CCCC2)cc1C#Cc1cnnc2ccccc12.

What is the InChIKey of tert-butyl 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;3-(2-cinnolin-4-ylethynyl)-4-methyl-N-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide?

The InChIKey is BTBMHODNAAMNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N5O3.C31H28F3N5O.C30H26F3N5O/c1-21-7-8-23(30(42)39-26-15-25(33(34,35)36)16-27(17-26)40-13-11-37-20-40)14-22(21)9-10-24-18-38-19-29-28(24)6-5-12-41(29)31(43)44-32(2,3)4;1-21-8-9-23(18-22(21)10-11-24-20-36-38-27-7-3-2-6-26(24)27)30(40)37-29-19-25(31(32,33)34)12-13-28(29)35-14-17-39-15-4-5-16-39;1-21-4-6-25(13-24(21)7-5-22-12-23(18-35-17-22)19-37-9-2-3-10-37)29(39)36-27-14-26(30(31,32)33)15-28(16-27)38-11-8-34-20-38/h7-8,11,13-20H,5-6,12H2,1-4H3,(H,39,42);2-3,6-9,12-13,18-20,35H,4-5,14-17H2,1H3,(H,37,40);4,6,8,11-18,20H,2-3,9-10,19H2,1H3,(H,36,39).

What are the key properties of tert-butyl 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;3-(2-cinnolin-4-ylethynyl)-4-methyl-N-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide?

tert-butyl 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;3-(2-cinnolin-4-ylethynyl)-4-methyl-N-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide has a molecular weight of 1674.79 g/mol, XLogP of 18.89, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;3-(2-cinnolin-4-ylethynyl)-4-methyl-N-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide is sourced from PubChem (CID 157453485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).