methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate

C161H161Cl3F3N15O15 — CID 161339129

About methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate

methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate (PubChem CID 161339129) has the molecular formula C161H161Cl3F3N15O15 and a molecular weight of 2714.53 g/mol. Its IUPAC name is methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
• PubChem CID: 161339129
• Molecular Formula: C161H161Cl3F3N15O15
• Molecular Weight: 2714.53 g/mol
• Exact Mass: 2711.16
• IUPAC Name: methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
• SMILES: [2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cncc(/C=C/C(=O)OC)c1.[2H]C(c1ccc(-c2ccc3c(cnn3C)c2)cc1Cl)N(C(=O)C1CCCCC1)c1cc(F)cc(/C=C/C(=O)OC)c1.[2H]C(c1ccc(-c2ccc3c(cnn3C)c2)cc1Cl)N(C(=O)C1CCCCC1)c1cccc(/C=C/C(=O)OC)c1.[2H]C(c1ccc(-c2ccc3c(cnn3C)c2)cc1Cl)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cccc(/C=C/C(=O)OC)c1.[2H]C(c1ccc(-c2ccc3c(cnn3C)c2)cc1F)N(C(=O)C1CCCCC1)c1cc(F)cc(/C=C/C(=O)OC)c1
• InChI: InChI=1S/C33H32ClN3O3.C32H31ClFN3O3.C32H32ClN3O3.C32H31F2N3O3.C32H35N3O3/c1-36-31-12-11-23(17-27(31)19-35-36)24-9-10-26(30(34)18-24)20-37(33(39)29-16-22-6-8-25(29)14-22)28-5-3-4-21(15-28)7-13-32(38)40-2;1-36-30-12-11-23(16-26(30)19-35-36)24-9-10-25(29(33)17-24)20-37(32(39)22-6-4-3-5-7-22)28-15-21(14-27(34)18-28)8-13-31(38)40-2;1-35-30-15-14-24(18-27(30)20-34-35)25-12-13-26(29(33)19-25)21-36(32(38)23-8-4-3-5-9-23)28-10-6-7-22(17-28)11-16-31(37)39-2;1-36-30-12-11-23(16-26(30)19-35-36)24-9-10-25(29(34)17-24)20-37(32(39)22-6-4-3-5-7-22)28-15-21(14-27(33)18-28)8-13-31(38)40-2;1-34(2)28-13-11-26(12-14-28)25-8-4-22(5-9-25)21-35(32(37)30-18-23-6-10-27(30)16-23)29-17-24(19-33-20-29)7-15-31(36)38-3/h3-5,7,9-13,15,17-19,22,25,29H,6,8,14,16,20H2,1-2H3;8-19,22H,3-7,20H2,1-2H3;6-7,10-20,23H,3-5,8-9,21H2,1-2H3;8-19,22H,3-7,20H2,1-2H3;4-5,7-9,11-15,17,19-20,23,27,30H,6,10,16,18,21H2,1-3H3/b13-7+;13-8+;16-11+;13-8+;15-7+/t22-,25+,29-;;;;23-,27+,30-/m1...1/s1/i2*20D;21D;20D;21D/t20?,22-,25+,29-;;;;21?,23-,27+,30-
• InChIKey: VMKXGSVAKFOJLG-ZOKVINENSA-N
• XLogP: 34.36
• TPSA: 320.46 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 36
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2714.53
LogP ≤ 5	34.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate (CID 161339129) is methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate is [2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cncc(/C=C/C(=O)OC)c1.[2H]C(c1ccc(-c2ccc3c(cnn3C)c2)cc1Cl)N(C(=O)C1CCCCC1)c1cc(F)cc(/C=C/C(=O)OC)c1.[2H]C(c1ccc(-c2ccc3c(cnn3C)c2)cc1Cl)N(C(=O)C1CCCCC1)c1cccc(/C=C/C(=O)OC)c1.[2H]C(c1ccc(-c2ccc3c(cnn3C)c2)cc1Cl)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cccc(/C=C/C(=O)OC)c1.[2H]C(c1ccc(-c2ccc3c(cnn3C)c2)cc1F)N(C(=O)C1CCCCC1)c1cc(F)cc(/C=C/C(=O)OC)c1.

What is the InChIKey of methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate?

The InChIKey is VMKXGSVAKFOJLG-ZOKVINENSA-N. The full InChI is InChI=1S/C33H32ClN3O3.C32H31ClFN3O3.C32H32ClN3O3.C32H31F2N3O3.C32H35N3O3/c1-36-31-12-11-23(17-27(31)19-35-36)24-9-10-26(30(34)18-24)20-37(33(39)29-16-22-6-8-25(29)14-22)28-5-3-4-21(15-28)7-13-32(38)40-2;1-36-30-12-11-23(16-26(30)19-35-36)24-9-10-25(29(33)17-24)20-37(32(39)22-6-4-3-5-7-22)28-15-21(14-27(34)18-28)8-13-31(38)40-2;1-35-30-15-14-24(18-27(30)20-34-35)25-12-13-26(29(33)19-25)21-36(32(38)23-8-4-3-5-9-23)28-10-6-7-22(17-28)11-16-31(37)39-2;1-36-30-12-11-23(16-26(30)19-35-36)24-9-10-25(29(34)17-24)20-37(32(39)22-6-4-3-5-7-22)28-15-21(14-27(33)18-28)8-13-31(38)40-2;1-34(2)28-13-11-26(12-14-28)25-8-4-22(5-9-25)21-35(32(37)30-18-23-6-10-27(30)16-23)29-17-24(19-33-20-29)7-15-31(36)38-3/h3-5,7,9-13,15,17-19,22,25,29H,6,8,14,16,20H2,1-2H3;8-19,22H,3-7,20H2,1-2H3;6-7,10-20,23H,3-5,8-9,21H2,1-2H3;8-19,22H,3-7,20H2,1-2H3;4-5,7-9,11-15,17,19-20,23,27,30H,6,10,16,18,21H2,1-3H3/b13-7+;13-8+;16-11+;13-8+;15-7+/t22-,25+,29-;;;;23-,27+,30-/m1...1/s1/i2*20D;21D;20D;21D/t20?,22-,25+,29-;;;;21?,23-,27+,30-.

What are the key properties of methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate?

methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate has a molecular weight of 2714.53 g/mol, XLogP of 34.36, 36 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 161339129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).