1-benzyl-N-[5-[5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone

C127H119Cl2F7N20O14 — CID 161335810

About 1-benzyl-N-[5-[5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone

1-benzyl-N-[5-[5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 161335810) has the molecular formula C127H119Cl2F7N20O14 and a molecular weight of 2353.37 g/mol. Its IUPAC name is 1-benzyl-N-[5-[5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: 1-benzyl-N-[5-[5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
• PubChem CID: 161335810
• Molecular Formula: C127H119Cl2F7N20O14
• Molecular Weight: 2353.37 g/mol
• Exact Mass: 2350.85
• IUPAC Name: 1-benzyl-N-[5-[5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)/C=C/N(C)C.CN(C)CC(C)(C)COc1ccc2c(c1)C=C(C1=CC(NC(=O)c3cnn(Cc4ccccc4)c3)=CCC1=O)C2.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F.O=C(Cc1cccnc1)c1cc(-c2ccnc(F)c2)ccc1OCc1ccccc1
• InChI: InChI=1S/C33H36N4O3.C30H28ClN5O3.C25H19FN2O2.C21H16ClF3N4O3.C18H20F3N5O3/c1-33(2,21-36(3)4)22-40-29-12-10-24-14-26(15-25(24)16-29)30-17-28(11-13-31(30)38)35-32(39)27-18-34-37(20-27)19-23-8-6-5-7-9-23;1-4-38-29-16-27-25(14-20(29)13-24(37)10-12-36(2)3)30(21(17-32)18-34-27)35-22-8-9-28(26(31)15-22)39-19-23-7-5-6-11-33-23;26-25-15-21(10-12-28-25)20-8-9-24(30-17-18-5-2-1-3-6-18)22(14-20)23(29)13-19-7-4-11-27-16-19;1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;1-22-15-12(18(19,20)21)10-23-17(25-15)24-13-4-3-11(9-14(13)28-2)16(27)26-5-7-29-8-6-26/h5-12,15-18,20H,13-14,19,21-22H2,1-4H3,(H,35,39);5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35);1-12,14-16H,13,17H2;2-11H,1H3,(H,26,30)(H2,28,29,31);3-4,9-10H,5-8H2,1-2H3,(H2,22,23,24,25)/b;12-10+
• InChIKey: VMADQXWINLVRBA-UKLMMHHFSA-N
• XLogP: 24.71
• TPSA: 409.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 38
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2353.37
LogP ≤ 5	24.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[5-[5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?

The IUPAC name of 1-benzyl-N-[5-[5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (CID 161335810) is 1-benzyl-N-[5-[5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.

What is the SMILES notation for 1-benzyl-N-[5-[5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?

The canonical SMILES for 1-benzyl-N-[5-[5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)/C=C/N(C)C.CN(C)CC(C)(C)COc1ccc2c(c1)C=C(C1=CC(NC(=O)c3cnn(Cc4ccccc4)c3)=CCC1=O)C2.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F.O=C(Cc1cccnc1)c1cc(-c2ccnc(F)c2)ccc1OCc1ccccc1.

What is the InChIKey of 1-benzyl-N-[5-[5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?

The InChIKey is VMADQXWINLVRBA-UKLMMHHFSA-N. The full InChI is InChI=1S/C33H36N4O3.C30H28ClN5O3.C25H19FN2O2.C21H16ClF3N4O3.C18H20F3N5O3/c1-33(2,21-36(3)4)22-40-29-12-10-24-14-26(15-25(24)16-29)30-17-28(11-13-31(30)38)35-32(39)27-18-34-37(20-27)19-23-8-6-5-7-9-23;1-4-38-29-16-27-25(14-20(29)13-24(37)10-12-36(2)3)30(21(17-32)18-34-27)35-22-8-9-28(26(31)15-22)39-19-23-7-5-6-11-33-23;26-25-15-21(10-12-28-25)20-8-9-24(30-17-18-5-2-1-3-6-18)22(14-20)23(29)13-19-7-4-11-27-16-19;1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;1-22-15-12(18(19,20)21)10-23-17(25-15)24-13-4-3-11(9-14(13)28-2)16(27)26-5-7-29-8-6-26/h5-12,15-18,20H,13-14,19,21-22H2,1-4H3,(H,35,39);5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35);1-12,14-16H,13,17H2;2-11H,1H3,(H,26,30)(H2,28,29,31);3-4,9-10H,5-8H2,1-2H3,(H2,22,23,24,25)/b;12-10+;;;.

What are the key properties of 1-benzyl-N-[5-[5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?

1-benzyl-N-[5-[5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 2353.37 g/mol, XLogP of 24.71, 38 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[5-[5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 161335810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).