2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;3-(2,3-difluorophenyl)propanimidamide;3-(2,3-difluorophenyl)propanoic acid;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetate;ethyl 2-(2,4-dioxopyrido[2,3-d][1,3]oxazin-1-yl)acetate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine;hydrate;dihydrochloride

C132H144BrCl2F16N15O24 — CID 159229787

About 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;3-(2,3-difluorophenyl)propanimidamide;3-(2,3-difluorophenyl)propanoic acid;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetate;ethyl 2-(2,4-dioxopyrido[2,3-d][1,3]oxazin-1-yl)acetate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine;hydrate;dihydrochloride

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;3-(2,3-difluorophenyl)propanimidamide;3-(2,3-difluorophenyl)propanoic acid;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetate;ethyl 2-(2,4-dioxopyrido[2,3-d][1,3]oxazin-1-yl)acetate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine;hydrate;dihydrochloride (PubChem CID 159229787) has the molecular formula C132H144BrCl2F16N15O24 and a molecular weight of 2779.46 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;3-(2,3-difluorophenyl)propanimidamide;3-(2,3-difluorophenyl)propanoic acid;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetate;ethyl 2-(2,4-dioxopyrido[2,3-d][1,3]oxazin-1-yl)acetate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine;hydrate;dihydrochloride.

Molecular Properties

• Compound Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;3-(2,3-difluorophenyl)propanimidamide;3-(2,3-difluorophenyl)propanoic acid;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetate;ethyl 2-(2,4-dioxopyrido[2,3-d][1,3]oxazin-1-yl)acetate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine;hydrate;dihydrochloride
• PubChem CID: 159229787
• Molecular Formula: C132H144BrCl2F16N15O24
• Molecular Weight: 2779.46 g/mol
• Exact Mass: 2775.88
• IUPAC Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;3-(2,3-difluorophenyl)propanimidamide;3-(2,3-difluorophenyl)propanoic acid;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetate;ethyl 2-(2,4-dioxopyrido[2,3-d][1,3]oxazin-1-yl)acetate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine;hydrate;dihydrochloride
• SMILES: CCOC(=O)Cn1c(=O)oc(=O)c2cccnc21.CCOC(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2cccnc21.COC(=O)C(C)(C)Br.COC(=O)C(C)(C)N1CCC(=O)CC1.COC(=O)C(C)(C)N1CCC(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1.Cl.Cl.NCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.O.O=C(O)/C=C/c1cccc(F)c1F.O=C(O)CCc1cccc(F)c1F.O=C(O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2cccnc21.O=C1CCNCC1.[H]/N=C(\N)CCc1cccc(F)c1F
• InChI: InChI=1S/C24H29F3N2O2.C19H17F2N3O3.C17H13F2N3O3.C14H12F3N.C11H10N2O5.C10H17NO3.C9H10F2N2.C9H8F2O2.C9H6F2O2.C5H9BrO2.C5H9NO.2ClH.H2O/c1-23(2,22(30)31-3)29-14-12-21(13-15-29)28-16-17-4-6-18(7-5-17)19-8-10-20(11-9-19)24(25,26)27;1-2-27-16(25)11-24-15(9-8-12-5-3-7-14(20)17(12)21)23-19(26)13-6-4-10-22-18(13)24;18-12-5-1-3-10(15(12)19)6-7-13-21-17(25)11-4-2-8-20-16(11)22(13)9-14(23)24;15-14(16,17)13-7-5-12(6-8-13)11-3-1-10(9-18)2-4-11;1-2-17-8(14)6-13-9-7(4-3-5-12-9)10(15)18-11(13)16;1-10(2,9(13)14-3)11-6-4-8(12)5-7-11;3*10-7-3-1-2-6(9(7)11)4-5-8(12)13;1-5(2,6)4(7)8-3;7-5-1-3-6-4-2-5;;;/h4-11,21,28H,12-16H2,1-3H3;3-7,10H,2,8-9,11H2,1H3;1-5,8H,6-7,9H2,(H,23,24);1-8H,9,18H2;3-5H,2,6H2,1H3;4-7H2,1-3H3;1-3H,4-5H2,(H3,12,13);1-3H,4-5H2,(H,12,13);1-5H,(H,12,13);1-3H3;6H,1-4H2;2*1H;1H2/b;;;;;;;;5-4+
• InChIKey: PSJJRETYMULFLW-QLVBSGNCSA-N
• XLogP: 20.75
• TPSA: 576.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 33
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2779.46
LogP ≤ 5	20.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;3-(2,3-difluorophenyl)propanimidamide;3-(2,3-difluorophenyl)propanoic acid;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetate;ethyl 2-(2,4-dioxopyrido[2,3-d][1,3]oxazin-1-yl)acetate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine;hydrate;dihydrochloride?

The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;3-(2,3-difluorophenyl)propanimidamide;3-(2,3-difluorophenyl)propanoic acid;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetate;ethyl 2-(2,4-dioxopyrido[2,3-d][1,3]oxazin-1-yl)acetate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine;hydrate;dihydrochloride (CID 159229787) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;3-(2,3-difluorophenyl)propanimidamide;3-(2,3-difluorophenyl)propanoic acid;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetate;ethyl 2-(2,4-dioxopyrido[2,3-d][1,3]oxazin-1-yl)acetate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine;hydrate;dihydrochloride.

What is the SMILES notation for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;3-(2,3-difluorophenyl)propanimidamide;3-(2,3-difluorophenyl)propanoic acid;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetate;ethyl 2-(2,4-dioxopyrido[2,3-d][1,3]oxazin-1-yl)acetate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine;hydrate;dihydrochloride?

The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;3-(2,3-difluorophenyl)propanimidamide;3-(2,3-difluorophenyl)propanoic acid;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetate;ethyl 2-(2,4-dioxopyrido[2,3-d][1,3]oxazin-1-yl)acetate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine;hydrate;dihydrochloride is CCOC(=O)Cn1c(=O)oc(=O)c2cccnc21.CCOC(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2cccnc21.COC(=O)C(C)(C)Br.COC(=O)C(C)(C)N1CCC(=O)CC1.COC(=O)C(C)(C)N1CCC(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1.Cl.Cl.NCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.O.O=C(O)/C=C/c1cccc(F)c1F.O=C(O)CCc1cccc(F)c1F.O=C(O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2cccnc21.O=C1CCNCC1.[H]/N=C(\N)CCc1cccc(F)c1F.

What is the InChIKey of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;3-(2,3-difluorophenyl)propanimidamide;3-(2,3-difluorophenyl)propanoic acid;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetate;ethyl 2-(2,4-dioxopyrido[2,3-d][1,3]oxazin-1-yl)acetate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine;hydrate;dihydrochloride?

The InChIKey is PSJJRETYMULFLW-QLVBSGNCSA-N. The full InChI is InChI=1S/C24H29F3N2O2.C19H17F2N3O3.C17H13F2N3O3.C14H12F3N.C11H10N2O5.C10H17NO3.C9H10F2N2.C9H8F2O2.C9H6F2O2.C5H9BrO2.C5H9NO.2ClH.H2O/c1-23(2,22(30)31-3)29-14-12-21(13-15-29)28-16-17-4-6-18(7-5-17)19-8-10-20(11-9-19)24(25,26)27;1-2-27-16(25)11-24-15(9-8-12-5-3-7-14(20)17(12)21)23-19(26)13-6-4-10-22-18(13)24;18-12-5-1-3-10(15(12)19)6-7-13-21-17(25)11-4-2-8-20-16(11)22(13)9-14(23)24;15-14(16,17)13-7-5-12(6-8-13)11-3-1-10(9-18)2-4-11;1-2-17-8(14)6-13-9-7(4-3-5-12-9)10(15)18-11(13)16;1-10(2,9(13)14-3)11-6-4-8(12)5-7-11;3*10-7-3-1-2-6(9(7)11)4-5-8(12)13;1-5(2,6)4(7)8-3;7-5-1-3-6-4-2-5;;;/h4-11,21,28H,12-16H2,1-3H3;3-7,10H,2,8-9,11H2,1H3;1-5,8H,6-7,9H2,(H,23,24);1-8H,9,18H2;3-5H,2,6H2,1H3;4-7H2,1-3H3;1-3H,4-5H2,(H3,12,13);1-3H,4-5H2,(H,12,13);1-5H,(H,12,13);1-3H3;6H,1-4H2;2*1H;1H2/b;;;;;;;;5-4+;;;;;.

What are the key properties of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;3-(2,3-difluorophenyl)propanimidamide;3-(2,3-difluorophenyl)propanoic acid;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetate;ethyl 2-(2,4-dioxopyrido[2,3-d][1,3]oxazin-1-yl)acetate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine;hydrate;dihydrochloride?

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;3-(2,3-difluorophenyl)propanimidamide;3-(2,3-difluorophenyl)propanoic acid;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetate;ethyl 2-(2,4-dioxopyrido[2,3-d][1,3]oxazin-1-yl)acetate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine;hydrate;dihydrochloride has a molecular weight of 2779.46 g/mol, XLogP of 20.75, 33 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;3-(2,3-difluorophenyl)propanimidamide;3-(2,3-difluorophenyl)propanoic acid;(E)-3-(2,3-difluorophenyl)prop-2-enoic acid;ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetate;ethyl 2-(2,4-dioxopyrido[2,3-d][1,3]oxazin-1-yl)acetate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine;hydrate;dihydrochloride is sourced from PubChem (CID 159229787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).