1-[2-[3-[5-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfinylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-5-yl]pentoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;formamide;N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]methanamine

C52H59F2N9O8S2 — CID 142573106

About 1-[2-[3-[5-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfinylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-5-yl]pentoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;formamide;N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]methanamine

1-[2-[3-[5-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfinylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-5-yl]pentoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;formamide;N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]methanamine (PubChem CID 142573106) has the molecular formula C52H59F2N9O8S2 and a molecular weight of 1040.23 g/mol. Its IUPAC name is 1-[2-[3-[5-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfinylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-5-yl]pentoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;formamide;N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]methanamine.

Molecular Properties

• Compound Name: 1-[2-[3-[5-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfinylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-5-yl]pentoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;formamide;N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]methanamine
• PubChem CID: 142573106
• Molecular Formula: C52H59F2N9O8S2
• Molecular Weight: 1040.23 g/mol
• Exact Mass: 1039.39
• IUPAC Name: 1-[2-[3-[5-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfinylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-5-yl]pentoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;formamide;N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]methanamine
• SMILES: CC(C)C(C(=O)N1CCCC1C=O)c1cc(OCCCCCc2cc3c(cc2CS(C)=O)-c2cn(C)c(=O)c4[nH]cc(c24)CN3c2ncc(F)cc2F)no1.CNOc1ccc(-c2scnc2C)cc1.NC=O
• InChI: InChI=1S/C40H44F2N6O6S.C11H12N2OS.CH3NO/c1-23(2)35(39(50)47-11-8-10-28(47)21-49)33-16-34(45-54-33)53-12-7-5-6-9-24-14-32-29(13-25(24)22-55(4)52)30-20-46(3)40(51)37-36(30)26(17-43-37)19-48(32)38-31(42)15-27(41)18-44-38;1-8-11(15-7-13-8)9-3-5-10(6-4-9)14-12-2;2-1-3/h13-18,20-21,23,28,35,43H,5-12,19,22H2,1-4H3;3-7,12H,1-2H3;1H,(H2,2,3)
• InChIKey: FODQFBIMTNMQQB-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 220.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.23
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[5-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfinylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-5-yl]pentoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;formamide;N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]methanamine?

The IUPAC name of 1-[2-[3-[5-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfinylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-5-yl]pentoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;formamide;N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]methanamine (CID 142573106) is 1-[2-[3-[5-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfinylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-5-yl]pentoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;formamide;N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]methanamine.

What is the SMILES notation for 1-[2-[3-[5-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfinylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-5-yl]pentoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;formamide;N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]methanamine?

The canonical SMILES for 1-[2-[3-[5-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfinylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-5-yl]pentoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;formamide;N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]methanamine is CC(C)C(C(=O)N1CCCC1C=O)c1cc(OCCCCCc2cc3c(cc2CS(C)=O)-c2cn(C)c(=O)c4[nH]cc(c24)CN3c2ncc(F)cc2F)no1.CNOc1ccc(-c2scnc2C)cc1.NC=O.

What is the InChIKey of 1-[2-[3-[5-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfinylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-5-yl]pentoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;formamide;N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]methanamine?

The InChIKey is FODQFBIMTNMQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F2N6O6S.C11H12N2OS.CH3NO/c1-23(2)35(39(50)47-11-8-10-28(47)21-49)33-16-34(45-54-33)53-12-7-5-6-9-24-14-32-29(13-25(24)22-55(4)52)30-20-46(3)40(51)37-36(30)26(17-43-37)19-48(32)38-31(42)15-27(41)18-44-38;1-8-11(15-7-13-8)9-3-5-10(6-4-9)14-12-2;2-1-3/h13-18,20-21,23,28,35,43H,5-12,19,22H2,1-4H3;3-7,12H,1-2H3;1H,(H2,2,3).

What are the key properties of 1-[2-[3-[5-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfinylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-5-yl]pentoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;formamide;N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]methanamine?

1-[2-[3-[5-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfinylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-5-yl]pentoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;formamide;N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]methanamine has a molecular weight of 1040.23 g/mol, XLogP of 8.18, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[5-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfinylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-5-yl]pentoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;formamide;N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]methanamine is sourced from PubChem (CID 142573106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).