2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylethoxy]ethyl]acetamide

C50H56F4N8O8S — CID 171638476

About 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylethoxy]ethyl]acetamide

2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylethoxy]ethyl]acetamide (PubChem CID 171638476) has the molecular formula C50H56F4N8O8S and a molecular weight of 1005.10 g/mol. Its IUPAC name is 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylethoxy]ethyl]acetamide
• PubChem CID: 171638476
• Molecular Formula: C50H56F4N8O8S
• Molecular Weight: 1005.10 g/mol
• Exact Mass: 1004.39
• IUPAC Name: 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylethoxy]ethyl]acetamide
• SMILES: COc1cc(S(=O)(=O)CCOCCNC(=O)COc2cccc(CNc3cc(-c4c(C)noc4C)cnc3OC)c2)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C50H56F4N8O8S/c1-32-48(33(2)70-60-32)35-24-44(49(67-5)58-28-35)57-27-34-9-6-11-37(23-34)69-30-47(63)56-18-20-68-21-22-71(64,65)38-14-15-43(46(26-38)66-4)55-17-8-10-36-25-39-41(59-42-16-19-61(3)29-40(42)51)12-7-13-45(39)62(36)31-50(52,53)54/h6-7,9,11-15,23-26,28,40,42,55,57,59H,16-22,27,29-31H2,1-5H3,(H,56,63)/t40-,42+/m0/s1
• InChIKey: AUQHEFJLLITPKJ-DUAROTRBSA-N
• XLogP: 7.40
• TPSA: 183.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.10
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]phenoxy]-N-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylethoxy]ethyl]acetamide?

The IUPAC name of 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylethoxy]ethyl]acetamide (CID 171638476) is 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylethoxy]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]phenoxy]-N-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylethoxy]ethyl]acetamide?

The canonical SMILES for 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylethoxy]ethyl]acetamide is COc1cc(S(=O)(=O)CCOCCNC(=O)COc2cccc(CNc3cc(-c4c(C)noc4C)cnc3OC)c2)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(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]phenoxy]-N-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylethoxy]ethyl]acetamide?

The InChIKey is AUQHEFJLLITPKJ-DUAROTRBSA-N. The full InChI is InChI=1S/C50H56F4N8O8S/c1-32-48(33(2)70-60-32)35-24-44(49(67-5)58-28-35)57-27-34-9-6-11-37(23-34)69-30-47(63)56-18-20-68-21-22-71(64,65)38-14-15-43(46(26-38)66-4)55-17-8-10-36-25-39-41(59-42-16-19-61(3)29-40(42)51)12-7-13-45(39)62(36)31-50(52,53)54/h6-7,9,11-15,23-26,28,40,42,55,57,59H,16-22,27,29-31H2,1-5H3,(H,56,63)/t40-,42+/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]phenoxy]-N-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylethoxy]ethyl]acetamide?

2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylethoxy]ethyl]acetamide has a molecular weight of 1005.10 g/mol, XLogP of 7.40, 21 rotatable bonds, 4 hydrogen bond donors, and 15 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]phenoxy]-N-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]sulfonylethoxy]ethyl]acetamide is sourced from PubChem (CID 171638476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).