ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide;N-(2-fluoro-4-pyridinyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide

C97H110F4N14O15S — CID 161408491

About ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide;N-(2-fluoro-4-pyridinyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide

ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide;N-(2-fluoro-4-pyridinyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide (PubChem CID 161408491) has the molecular formula C97H110F4N14O15S and a molecular weight of 1820.09 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide;N-(2-fluoro-4-pyridinyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide;N-(2-fluoro-4-pyridinyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide
• PubChem CID: 161408491
• Molecular Formula: C97H110F4N14O15S
• Molecular Weight: 1820.09 g/mol
• Exact Mass: 1818.79
• IUPAC Name: ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide;N-(2-fluoro-4-pyridinyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide
• SMILES: CCOC(=O)[C@H](CO)NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)c(C)n1C.Cc1c(C(=O)Nc2ccnc(F)c2)c(C)n(C)c1C(=O)C(=O)NC12CC3CC(CC1C3)C2.Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC34CC5CC(CC3C5)C4)n(C)c2C)ccc1F.Cc1nc2c(s1)CC(NC(=O)C(=O)c1c(C)c(C(=O)Nc3ccc(F)c(C)c3)c(C)n1C)CC2
• InChI: InChI=1S/C26H30FN3O3.C25H27FN4O3S.C24H27FN4O3.C22H26FN3O6/c1-13-7-19(5-6-20(13)27)28-24(32)21-14(2)22(30(4)15(21)3)23(31)25(33)29-26-11-16-8-17(12-26)10-18(26)9-16;1-12-10-16(6-8-18(12)26)28-24(32)21-13(2)22(30(5)14(21)3)23(31)25(33)29-17-7-9-19-20(11-17)34-15(4)27-19;1-12-19(22(31)27-17-4-5-26-18(25)9-17)13(2)29(3)20(12)21(30)23(32)28-24-10-14-6-15(11-24)8-16(24)7-14;1-6-32-22(31)16(10-27)25-21(30)19(28)18-12(3)17(13(4)26(18)5)20(29)24-14-7-8-15(23)11(2)9-14/h5-7,16-18H,8-12H2,1-4H3,(H,28,32)(H,29,33);6,8,10,17H,7,9,11H2,1-5H3,(H,28,32)(H,29,33);4-5,9,14-16H,6-8,10-11H2,1-3H3,(H,28,32)(H,26,27,31);7-9,16,27H,6,10H2,1-5H3,(H,24,29)(H,25,30)/t;;;16-/m...0/s1
• InChIKey: VVDVNJKSBZTOPV-ZXYLILBYSA-N
• XLogP: 13.05
• TPSA: 393.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1820.09
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide;N-(2-fluoro-4-pyridinyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide?

The IUPAC name of ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide;N-(2-fluoro-4-pyridinyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide (CID 161408491) is ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide;N-(2-fluoro-4-pyridinyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide.

What is the SMILES notation for ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide;N-(2-fluoro-4-pyridinyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide?

The canonical SMILES for ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide;N-(2-fluoro-4-pyridinyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide is CCOC(=O)[C@H](CO)NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)c(C)n1C.Cc1c(C(=O)Nc2ccnc(F)c2)c(C)n(C)c1C(=O)C(=O)NC12CC3CC(CC1C3)C2.Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC34CC5CC(CC3C5)C4)n(C)c2C)ccc1F.Cc1nc2c(s1)CC(NC(=O)C(=O)c1c(C)c(C(=O)Nc3ccc(F)c(C)c3)c(C)n1C)CC2.

What is the InChIKey of ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide;N-(2-fluoro-4-pyridinyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide?

The InChIKey is VVDVNJKSBZTOPV-ZXYLILBYSA-N. The full InChI is InChI=1S/C26H30FN3O3.C25H27FN4O3S.C24H27FN4O3.C22H26FN3O6/c1-13-7-19(5-6-20(13)27)28-24(32)21-14(2)22(30(4)15(21)3)23(31)25(33)29-26-11-16-8-17(12-26)10-18(26)9-16;1-12-10-16(6-8-18(12)26)28-24(32)21-13(2)22(30(5)14(21)3)23(31)25(33)29-17-7-9-19-20(11-17)34-15(4)27-19;1-12-19(22(31)27-17-4-5-26-18(25)9-17)13(2)29(3)20(12)21(30)23(32)28-24-10-14-6-15(11-24)8-16(24)7-14;1-6-32-22(31)16(10-27)25-21(30)19(28)18-12(3)17(13(4)26(18)5)20(29)24-14-7-8-15(23)11(2)9-14/h5-7,16-18H,8-12H2,1-4H3,(H,28,32)(H,29,33);6,8,10,17H,7,9,11H2,1-5H3,(H,28,32)(H,29,33);4-5,9,14-16H,6-8,10-11H2,1-3H3,(H,28,32)(H,26,27,31);7-9,16,27H,6,10H2,1-5H3,(H,24,29)(H,25,30)/t;;;16-/m...0/s1.

What are the key properties of ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide;N-(2-fluoro-4-pyridinyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide?

ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide;N-(2-fluoro-4-pyridinyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide has a molecular weight of 1820.09 g/mol, XLogP of 13.05, 23 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide;N-(2-fluoro-4-pyridinyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 161408491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).