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

C162H161Cl2F5N12O15 — CID 157262001

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

methane;methyl (E)-3-[3-[benzoyl-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[5-[benzoyl-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate (PubChem CID 157262001) has the molecular formula C162H161Cl2F5N12O15 and a molecular weight of 2684.05 g/mol. Its IUPAC name is methane;methyl (E)-3-[3-[benzoyl-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[5-[benzoyl-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methane;methyl (E)-3-[3-[benzoyl-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[5-[benzoyl-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
• PubChem CID: 157262001
• Molecular Formula: C162H161Cl2F5N12O15
• Molecular Weight: 2684.05 g/mol
• Exact Mass: 2681.16
• IUPAC Name: methane;methyl (E)-3-[3-[benzoyl-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[5-[benzoyl-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
• SMILES: C.COC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)[C@@H]2C[C@@H]3CC[C@H]2C3)c1.COC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2Cl)C(=O)c2ccccc2)c1.COC(=O)/C=C/c1cncc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2Cl)C(=O)c2ccccc2)c1.[2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1F)N(C(=O)C1CCCCC1)c1cc(F)cc(/C=C/C(=O)OC)c1.[2H]C(c1ccc(-c2ccc3c(cnn3C)c2)cc1F)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cccc(/C=C/C(=O)OC)c1
• InChI: InChI=1S/C33H32FN3O3.C33H35FN2O3.C32H28ClFN2O3.C32H34F2N2O3.C31H28ClN3O3.CH4/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;1-35(2)29-13-11-26(12-14-29)25-8-4-22(5-9-25)21-36(33(38)31-19-23-6-10-27(31)16-23)30-18-24(17-28(34)20-30)7-15-32(37)39-3;1-35(2)28-14-12-23(13-15-28)25-10-11-26(30(33)19-25)21-36(32(38)24-7-5-4-6-8-24)29-18-22(17-27(34)20-29)9-16-31(37)39-3;1-35(2)28-14-12-23(13-15-28)25-10-11-26(30(34)19-25)21-36(32(38)24-7-5-4-6-8-24)29-18-22(17-27(33)20-29)9-16-31(37)39-3;1-34(2)27-14-12-23(13-15-27)25-10-11-26(29(32)18-25)21-35(31(37)24-7-5-4-6-8-24)28-17-22(19-33-20-28)9-16-30(36)38-3;/h3-5,7,9-13,15,17-19,22,25,29H,6,8,14,16,20H2,1-2H3;4-5,7-9,11-15,17-18,20,23,27,31H,6,10,16,19,21H2,1-3H3;4-20H,21H2,1-3H3;9-20,24H,4-8,21H2,1-3H3;4-20H,21H2,1-3H3;1H4/b13-7+;15-7+;3*16-9+;/t22-,25+,29-;23-,27+,31-;;;;/m11..../s1/i20D;;;21D;;/t20?,22-,25+,29-
• InChIKey: AXOLASLSGJBAFA-KCYUENABSA-N
• XLogP: 34.63
• TPSA: 276.72 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 39
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2684.05
LogP ≤ 5	34.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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

The IUPAC name of methane;methyl (E)-3-[3-[benzoyl-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[5-[benzoyl-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate (CID 157262001) is methane;methyl (E)-3-[3-[benzoyl-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[5-[benzoyl-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate.

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

The canonical SMILES for methane;methyl (E)-3-[3-[benzoyl-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[5-[benzoyl-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate is C.COC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)[C@@H]2C[C@@H]3CC[C@H]2C3)c1.COC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2Cl)C(=O)c2ccccc2)c1.COC(=O)/C=C/c1cncc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2Cl)C(=O)c2ccccc2)c1.[2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1F)N(C(=O)C1CCCCC1)c1cc(F)cc(/C=C/C(=O)OC)c1.[2H]C(c1ccc(-c2ccc3c(cnn3C)c2)cc1F)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cccc(/C=C/C(=O)OC)c1.

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

The InChIKey is AXOLASLSGJBAFA-KCYUENABSA-N. The full InChI is InChI=1S/C33H32FN3O3.C33H35FN2O3.C32H28ClFN2O3.C32H34F2N2O3.C31H28ClN3O3.CH4/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;1-35(2)29-13-11-26(12-14-29)25-8-4-22(5-9-25)21-36(33(38)31-19-23-6-10-27(31)16-23)30-18-24(17-28(34)20-30)7-15-32(37)39-3;1-35(2)28-14-12-23(13-15-28)25-10-11-26(30(33)19-25)21-36(32(38)24-7-5-4-6-8-24)29-18-22(17-27(34)20-29)9-16-31(37)39-3;1-35(2)28-14-12-23(13-15-28)25-10-11-26(30(34)19-25)21-36(32(38)24-7-5-4-6-8-24)29-18-22(17-27(33)20-29)9-16-31(37)39-3;1-34(2)27-14-12-23(13-15-27)25-10-11-26(29(32)18-25)21-35(31(37)24-7-5-4-6-8-24)28-17-22(19-33-20-28)9-16-30(36)38-3;/h3-5,7,9-13,15,17-19,22,25,29H,6,8,14,16,20H2,1-2H3;4-5,7-9,11-15,17-18,20,23,27,31H,6,10,16,19,21H2,1-3H3;4-20H,21H2,1-3H3;9-20,24H,4-8,21H2,1-3H3;4-20H,21H2,1-3H3;1H4/b13-7+;15-7+;3*16-9+;/t22-,25+,29-;23-,27+,31-;;;;/m11..../s1/i20D;;;21D;;/t20?,22-,25+,29-;;;;;.

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

methane;methyl (E)-3-[3-[benzoyl-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[5-[benzoyl-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate has a molecular weight of 2684.05 g/mol, XLogP of 34.63, 39 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl (E)-3-[3-[benzoyl-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[5-[benzoyl-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 157262001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).