2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]cyclohexa-1,3-dien-1-yl]oxy-N-[2-[2-[2-[[4-[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethyl]acetamide

C53H65F4N9O7S — CID 171638542

About 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]cyclohexa-1,3-dien-1-yl]oxy-N-[2-[2-[2-[[4-[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethyl]acetamide

2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]cyclohexa-1,3-dien-1-yl]oxy-N-[2-[2-[2-[[4-[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 171638542) has the molecular formula C53H65F4N9O7S and a molecular weight of 1048.22 g/mol. Its IUPAC name is 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]cyclohexa-1,3-dien-1-yl]oxy-N-[2-[2-[2-[[4-[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]cyclohexa-1,3-dien-1-yl]oxy-N-[2-[2-[2-[[4-[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethyl]acetamide
• PubChem CID: 171638542
• Molecular Formula: C53H65F4N9O7S
• Molecular Weight: 1048.22 g/mol
• Exact Mass: 1047.47
• IUPAC Name: 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]cyclohexa-1,3-dien-1-yl]oxy-N-[2-[2-[2-[[4-[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethyl]acetamide
• SMILES: COc1cc(SN(C)CCOCCOCCNC(=O)COC2=CC(CNc3cc(-c4c(C)noc4C)cnc3OC)=CCC2)ccc1NCC#Cc1cc2c(NC3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C53H65F4N9O7S/c1-35-51(36(2)73-63-35)38-27-47(52(69-6)61-31-38)60-30-37-10-7-12-40(26-37)72-33-50(67)59-19-22-70-24-25-71-23-21-65(4)74-41-15-16-46(49(29-41)68-5)58-18-9-11-39-28-42-44(62-45-17-20-64(3)32-43(45)54)13-8-14-48(42)66(39)34-53(55,56)57/h8,10,13-16,26-29,31,43,45,58,60,62H,7,12,17-25,30,32-34H2,1-6H3,(H,59,67)/t43-,45?/m0/s1
• InChIKey: XJIKTSIYJWARGY-QQEBFHHESA-N
• XLogP: 8.63
• TPSA: 161.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.22
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]cyclohexa-1,3-dien-1-yl]oxy-N-[2-[2-[2-[[4-[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethyl]acetamide?

The IUPAC name of 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]cyclohexa-1,3-dien-1-yl]oxy-N-[2-[2-[2-[[4-[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethyl]acetamide (CID 171638542) is 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]cyclohexa-1,3-dien-1-yl]oxy-N-[2-[2-[2-[[4-[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethyl]acetamide.

What is the SMILES notation for 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]cyclohexa-1,3-dien-1-yl]oxy-N-[2-[2-[2-[[4-[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethyl]acetamide?

The canonical SMILES for 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]cyclohexa-1,3-dien-1-yl]oxy-N-[2-[2-[2-[[4-[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethyl]acetamide is COc1cc(SN(C)CCOCCOCCNC(=O)COC2=CC(CNc3cc(-c4c(C)noc4C)cnc3OC)=CCC2)ccc1NCC#Cc1cc2c(NC3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F.

What is the InChIKey of 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]cyclohexa-1,3-dien-1-yl]oxy-N-[2-[2-[2-[[4-[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethyl]acetamide?

The InChIKey is XJIKTSIYJWARGY-QQEBFHHESA-N. The full InChI is InChI=1S/C53H65F4N9O7S/c1-35-51(36(2)73-63-35)38-27-47(52(69-6)61-31-38)60-30-37-10-7-12-40(26-37)72-33-50(67)59-19-22-70-24-25-71-23-21-65(4)74-41-15-16-46(49(29-41)68-5)58-18-9-11-39-28-42-44(62-45-17-20-64(3)32-43(45)54)13-8-14-48(42)66(39)34-53(55,56)57/h8,10,13-16,26-29,31,43,45,58,60,62H,7,12,17-25,30,32-34H2,1-6H3,(H,59,67)/t43-,45?/m0/s1.

What are the key properties of 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]cyclohexa-1,3-dien-1-yl]oxy-N-[2-[2-[2-[[4-[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethyl]acetamide?

2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]cyclohexa-1,3-dien-1-yl]oxy-N-[2-[2-[2-[[4-[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 1048.22 g/mol, XLogP of 8.63, 25 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]cyclohexa-1,3-dien-1-yl]oxy-N-[2-[2-[2-[[4-[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 171638542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).