bis((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);6-amino-5-[(1S)-1-(2,6-difluoro-3-methylphenyl)ethoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide;3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

C99H115F3N18O11S2 — CID 167638813

About bis((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);6-amino-5-[(1S)-1-(2,6-difluoro-3-methylphenyl)ethoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide;3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

bis((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);6-amino-5-[(1S)-1-(2,6-difluoro-3-methylphenyl)ethoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide;3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 167638813) has the molecular formula C99H115F3N18O11S2 and a molecular weight of 1854.25 g/mol. Its IUPAC name is bis((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);6-amino-5-[(1S)-1-(2,6-difluoro-3-methylphenyl)ethoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide;3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: bis((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);6-amino-5-[(1S)-1-(2,6-difluoro-3-methylphenyl)ethoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide;3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 167638813
• Molecular Formula: C99H115F3N18O11S2
• Molecular Weight: 1854.25 g/mol
• Exact Mass: 1852.84
• IUPAC Name: bis((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);6-amino-5-[(1S)-1-(2,6-difluoro-3-methylphenyl)ethoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide;3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
• SMILES: CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.Cc1ccc(F)c([C@H](C)Oc2cc(C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cnc2N)c1F.Cn1cc(-c2cnc3[nH]cc(-c4ccn(Cc5cccc(F)c5)c4)c3c2)cn1
• InChI: InChI=1S/C27H29F2N5O3.2C25H34N4O4S.C22H18FN5/c1-16-4-9-21(28)23(24(16)29)17(2)37-22-14-19(15-31-25(22)30)26(35)32-20-7-5-18(6-8-20)27(36)34-12-10-33(3)11-13-34;2*1-14(17-7-9-18(10-8-17)21-15(2)26-13-34-21)27-23(32)20-11-19(31)12-29(20)24(33)22(25(4,5)6)28-16(3)30;1-27-13-18(10-26-27)17-8-20-21(11-25-22(20)24-9-17)16-5-6-28(14-16)12-15-3-2-4-19(23)7-15/h4-9,14-15,17H,10-13H2,1-3H3,(H2,30,31)(H,32,35);2*7-10,13-14,19-20,22,31H,11-12H2,1-6H3,(H,27,32)(H,28,30);2-11,13-14H,12H2,1H3,(H,24,25)/t17-;2*14-,19+,20-,22+;/m000./s1
• InChIKey: OWIPMYBKTDFGGI-LXNBFHISSA-N
• XLogP: 14.27
• TPSA: 375.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1854.25
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of bis((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);6-amino-5-[(1S)-1-(2,6-difluoro-3-methylphenyl)ethoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide;3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of bis((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);6-amino-5-[(1S)-1-(2,6-difluoro-3-methylphenyl)ethoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide;3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 167638813) is bis((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);6-amino-5-[(1S)-1-(2,6-difluoro-3-methylphenyl)ethoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide;3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for bis((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);6-amino-5-[(1S)-1-(2,6-difluoro-3-methylphenyl)ethoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide;3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for bis((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);6-amino-5-[(1S)-1-(2,6-difluoro-3-methylphenyl)ethoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide;3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.Cc1ccc(F)c([C@H](C)Oc2cc(C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cnc2N)c1F.Cn1cc(-c2cnc3[nH]cc(-c4ccn(Cc5cccc(F)c5)c4)c3c2)cn1.

What is the InChIKey of bis((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);6-amino-5-[(1S)-1-(2,6-difluoro-3-methylphenyl)ethoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide;3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is OWIPMYBKTDFGGI-LXNBFHISSA-N. The full InChI is InChI=1S/C27H29F2N5O3.2C25H34N4O4S.C22H18FN5/c1-16-4-9-21(28)23(24(16)29)17(2)37-22-14-19(15-31-25(22)30)26(35)32-20-7-5-18(6-8-20)27(36)34-12-10-33(3)11-13-34;2*1-14(17-7-9-18(10-8-17)21-15(2)26-13-34-21)27-23(32)20-11-19(31)12-29(20)24(33)22(25(4,5)6)28-16(3)30;1-27-13-18(10-26-27)17-8-20-21(11-25-22(20)24-9-17)16-5-6-28(14-16)12-15-3-2-4-19(23)7-15/h4-9,14-15,17H,10-13H2,1-3H3,(H2,30,31)(H,32,35);2*7-10,13-14,19-20,22,31H,11-12H2,1-6H3,(H,27,32)(H,28,30);2-11,13-14H,12H2,1H3,(H,24,25)/t17-;2*14-,19+,20-,22+;/m000./s1.

What are the key properties of bis((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);6-amino-5-[(1S)-1-(2,6-difluoro-3-methylphenyl)ethoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide;3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?

bis((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);6-amino-5-[(1S)-1-(2,6-difluoro-3-methylphenyl)ethoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide;3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1854.25 g/mol, XLogP of 14.27, 22 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);6-amino-5-[(1S)-1-(2,6-difluoro-3-methylphenyl)ethoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide;3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 167638813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).