3-[(1S)-1-[(3-isocyano-1,5-naphthyridin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-3-(trifluoromethyl)thieno[3,2-c]pyridin-4-one

C101H73F12N19O4S — CID 162179001

About 3-[(1S)-1-[(3-isocyano-1,5-naphthyridin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-3-(trifluoromethyl)thieno[3,2-c]pyridin-4-one

3-[(1S)-1-[(3-isocyano-1,5-naphthyridin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-3-(trifluoromethyl)thieno[3,2-c]pyridin-4-one (PubChem CID 162179001) has the molecular formula C101H73F12N19O4S and a molecular weight of 1876.87 g/mol. Its IUPAC name is 3-[(1S)-1-[(3-isocyano-1,5-naphthyridin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-3-(trifluoromethyl)thieno[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-[(3-isocyano-1,5-naphthyridin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-3-(trifluoromethyl)thieno[3,2-c]pyridin-4-one
• PubChem CID: 162179001
• Molecular Formula: C101H73F12N19O4S
• Molecular Weight: 1876.87 g/mol
• Exact Mass: 1875.56
• IUPAC Name: 3-[(1S)-1-[(3-isocyano-1,5-naphthyridin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-3-(trifluoromethyl)thieno[3,2-c]pyridin-4-one
• SMILES: C[C@H](Nc1ccnc2cccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2cccnc12)c1cc2scc(C(F)(F)F)c2c(=O)n1-c1ccccc1.Cc1cn2nccc(N[C@@H](C)c3cc4cccc(C(F)(F)F)c4c(=O)n3-c3ccccc3)c2n1.[C-]#[N+]c1cnc2cccnc2c1N[C@@H](C)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C27H18F3N5O.C26H19F3N4O.C25H20F3N5O.C23H16F3N5OS/c1-16(34-25-21(31-2)15-33-20-12-7-13-32-24(20)25)22-14-17-8-6-11-19(27(28,29)30)23(17)26(36)35(22)18-9-4-3-5-10-18;1-16(32-21-12-14-30-20-11-6-13-31-24(20)21)22-15-17-7-5-10-19(26(27,28)29)23(17)25(34)33(22)18-8-3-2-4-9-18;1-15-14-32-23(30-15)20(11-12-29-32)31-16(2)21-13-17-7-6-10-19(25(26,27)28)22(17)24(34)33(21)18-8-4-3-5-9-18;1-13(30-21-20-16(28-12-29-21)8-5-9-27-20)17-10-18-19(15(11-33-18)23(24,25)26)22(32)31(17)14-6-3-2-4-7-14/h3-16H,1H3,(H,33,34);2-16H,1H3,(H,30,32);3-14,16,31H,1-2H3;2-13H,1H3,(H,28,29,30)/t3*16-;13-/m0000/s1
• InChIKey: ZOTQFGUVUAHZEU-PDVXMPSESA-N
• XLogP: 23.92
• TPSA: 260.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1876.87
LogP ≤ 5	23.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(3-isocyano-1,5-naphthyridin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-3-(trifluoromethyl)thieno[3,2-c]pyridin-4-one?

The IUPAC name of 3-[(1S)-1-[(3-isocyano-1,5-naphthyridin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-3-(trifluoromethyl)thieno[3,2-c]pyridin-4-one (CID 162179001) is 3-[(1S)-1-[(3-isocyano-1,5-naphthyridin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-3-(trifluoromethyl)thieno[3,2-c]pyridin-4-one.

What is the SMILES notation for 3-[(1S)-1-[(3-isocyano-1,5-naphthyridin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-3-(trifluoromethyl)thieno[3,2-c]pyridin-4-one?

The canonical SMILES for 3-[(1S)-1-[(3-isocyano-1,5-naphthyridin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-3-(trifluoromethyl)thieno[3,2-c]pyridin-4-one is C[C@H](Nc1ccnc2cccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2cccnc12)c1cc2scc(C(F)(F)F)c2c(=O)n1-c1ccccc1.Cc1cn2nccc(N[C@@H](C)c3cc4cccc(C(F)(F)F)c4c(=O)n3-c3ccccc3)c2n1.[C-]#[N+]c1cnc2cccnc2c1N[C@@H](C)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3-[(1S)-1-[(3-isocyano-1,5-naphthyridin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-3-(trifluoromethyl)thieno[3,2-c]pyridin-4-one?

The InChIKey is ZOTQFGUVUAHZEU-PDVXMPSESA-N. The full InChI is InChI=1S/C27H18F3N5O.C26H19F3N4O.C25H20F3N5O.C23H16F3N5OS/c1-16(34-25-21(31-2)15-33-20-12-7-13-32-24(20)25)22-14-17-8-6-11-19(27(28,29)30)23(17)26(36)35(22)18-9-4-3-5-10-18;1-16(32-21-12-14-30-20-11-6-13-31-24(20)21)22-15-17-7-5-10-19(26(27,28)29)23(17)25(34)33(22)18-8-3-2-4-9-18;1-15-14-32-23(30-15)20(11-12-29-32)31-16(2)21-13-17-7-6-10-19(25(26,27)28)22(17)24(34)33(21)18-8-4-3-5-9-18;1-13(30-21-20-16(28-12-29-21)8-5-9-27-20)17-10-18-19(15(11-33-18)23(24,25)26)22(32)31(17)14-6-3-2-4-7-14/h3-16H,1H3,(H,33,34);2-16H,1H3,(H,30,32);3-14,16,31H,1-2H3;2-13H,1H3,(H,28,29,30)/t3*16-;13-/m0000/s1.

What are the key properties of 3-[(1S)-1-[(3-isocyano-1,5-naphthyridin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-3-(trifluoromethyl)thieno[3,2-c]pyridin-4-one?

3-[(1S)-1-[(3-isocyano-1,5-naphthyridin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-3-(trifluoromethyl)thieno[3,2-c]pyridin-4-one has a molecular weight of 1876.87 g/mol, XLogP of 23.92, 16 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[(3-isocyano-1,5-naphthyridin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-3-(trifluoromethyl)thieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 162179001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).