3-amino-1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-7-(1,1,2,2-tetrafluoroethoxy)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

C85H98F15N17O20Si — CID 161405847

About 3-amino-1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-7-(1,1,2,2-tetrafluoroethoxy)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

3-amino-1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-7-(1,1,2,2-tetrafluoroethoxy)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 161405847) has the molecular formula C85H98F15N17O20Si and a molecular weight of 1990.87 g/mol. Its IUPAC name is 3-amino-1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-7-(1,1,2,2-tetrafluoroethoxy)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: 3-amino-1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-7-(1,1,2,2-tetrafluoroethoxy)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• PubChem CID: 161405847
• Molecular Formula: C85H98F15N17O20Si
• Molecular Weight: 1990.87 g/mol
• Exact Mass: 1989.67
• IUPAC Name: 3-amino-1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-7-(1,1,2,2-tetrafluoroethoxy)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(CC2=Nc3c(cc(F)cc3OC(F)(F)C(F)F)C2)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(OC(F)(F)C(F)F)cc(F)cc3[nH]2)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)O.C[Si](C)(C)CCOCn1c(Cn2cccc(N)c2=O)nc2c(OC(F)(F)C(F)F)cc(F)cc21
• InChI: InChI=1S/C27H28F5N5O6.C26H27F5N6O6.C21H25F5N4O3Si.C11H18N2O5/c1-36(2)21(38)9-5-4-7-18(35-26(41)42-3)23(39)34-19-8-6-10-37(24(19)40)14-17-12-15-11-16(28)13-20(22(15)33-17)43-27(31,32)25(29)30;1-36(2)20(38)9-5-4-7-15(34-25(41)42-3)22(39)33-16-8-6-10-37(23(16)40)13-19-32-17-11-14(27)12-18(21(17)35-19)43-26(30,31)24(28)29;1-34(2,3)8-7-32-12-30-15-9-13(22)10-16(33-21(25,26)20(23)24)18(15)28-17(30)11-29-6-4-5-14(27)19(29)31;1-13(2)9(14)7-5-4-6-8(10(15)16)12-11(17)18-3/h5-6,8-11,13,18,25H,4,7,12,14H2,1-3H3,(H,34,39)(H,35,41);5-6,8-12,15,24H,4,7,13H2,1-3H3,(H,32,35)(H,33,39)(H,34,41);4-6,9-10,20H,7-8,11-12,27H2,1-3H3;5,7-8H,4,6H2,1-3H3,(H,12,17)(H,15,16)/b2*9-5+;;7-5+/t18-;15-;;8-/m00.0/s1
• InChIKey: VUVCBBHXHSFWKX-TUROEBMRSA-N
• XLogP: 11.61
• TPSA: 459.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 40
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1990.87
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-7-(1,1,2,2-tetrafluoroethoxy)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The IUPAC name of 3-amino-1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-7-(1,1,2,2-tetrafluoroethoxy)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 161405847) is 3-amino-1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-7-(1,1,2,2-tetrafluoroethoxy)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

What is the SMILES notation for 3-amino-1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-7-(1,1,2,2-tetrafluoroethoxy)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The canonical SMILES for 3-amino-1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-7-(1,1,2,2-tetrafluoroethoxy)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(CC2=Nc3c(cc(F)cc3OC(F)(F)C(F)F)C2)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(OC(F)(F)C(F)F)cc(F)cc3[nH]2)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)O.C[Si](C)(C)CCOCn1c(Cn2cccc(N)c2=O)nc2c(OC(F)(F)C(F)F)cc(F)cc21.

What is the InChIKey of 3-amino-1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-7-(1,1,2,2-tetrafluoroethoxy)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The InChIKey is VUVCBBHXHSFWKX-TUROEBMRSA-N. The full InChI is InChI=1S/C27H28F5N5O6.C26H27F5N6O6.C21H25F5N4O3Si.C11H18N2O5/c1-36(2)21(38)9-5-4-7-18(35-26(41)42-3)23(39)34-19-8-6-10-37(24(19)40)14-17-12-15-11-16(28)13-20(22(15)33-17)43-27(31,32)25(29)30;1-36(2)20(38)9-5-4-7-15(34-25(41)42-3)22(39)33-16-8-6-10-37(23(16)40)13-19-32-17-11-14(27)12-18(21(17)35-19)43-26(30,31)24(28)29;1-34(2,3)8-7-32-12-30-15-9-13(22)10-16(33-21(25,26)20(23)24)18(15)28-17(30)11-29-6-4-5-14(27)19(29)31;1-13(2)9(14)7-5-4-6-8(10(15)16)12-11(17)18-3/h5-6,8-11,13,18,25H,4,7,12,14H2,1-3H3,(H,34,39)(H,35,41);5-6,8-12,15,24H,4,7,13H2,1-3H3,(H,32,35)(H,33,39)(H,34,41);4-6,9-10,20H,7-8,11-12,27H2,1-3H3;5,7-8H,4,6H2,1-3H3,(H,12,17)(H,15,16)/b2*9-5+;;7-5+/t18-;15-;;8-/m00.0/s1.

What are the key properties of 3-amino-1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-7-(1,1,2,2-tetrafluoroethoxy)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

3-amino-1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-7-(1,1,2,2-tetrafluoroethoxy)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 1990.87 g/mol, XLogP of 11.61, 40 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-7-(1,1,2,2-tetrafluoroethoxy)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 161405847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).