4-[6-chloro-8-fluoro-7-(2-fluoro-7-hydroxycyclohepta-1,3,5-trien-1-yl)-2-[[3-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]quinazolin-4-yl]piperazine-1-carboxamide

C57H70ClF2N11O11S — CID 166813669

About 4-[6-chloro-8-fluoro-7-(2-fluoro-7-hydroxycyclohepta-1,3,5-trien-1-yl)-2-[[3-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]quinazolin-4-yl]piperazine-1-carboxamide

4-[6-chloro-8-fluoro-7-(2-fluoro-7-hydroxycyclohepta-1,3,5-trien-1-yl)-2-[[3-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]quinazolin-4-yl]piperazine-1-carboxamide (PubChem CID 166813669) has the molecular formula C57H70ClF2N11O11S and a molecular weight of 1190.77 g/mol. Its IUPAC name is 4-[6-chloro-8-fluoro-7-(2-fluoro-7-hydroxycyclohepta-1,3,5-trien-1-yl)-2-[[3-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]quinazolin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[6-chloro-8-fluoro-7-(2-fluoro-7-hydroxycyclohepta-1,3,5-trien-1-yl)-2-[[3-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]quinazolin-4-yl]piperazine-1-carboxamide
• PubChem CID: 166813669
• Molecular Formula: C57H70ClF2N11O11S
• Molecular Weight: 1190.77 g/mol
• Exact Mass: 1189.46
• IUPAC Name: 4-[6-chloro-8-fluoro-7-(2-fluoro-7-hydroxycyclohepta-1,3,5-trien-1-yl)-2-[[3-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]quinazolin-4-yl]piperazine-1-carboxamide
• SMILES: Cc1cc([C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2OCCOCCOCCOCCN(C)C(=O)CCNc2nc(N3CCN(C(N)=O)CC3)c3cc(Cl)c(C4=C(F)C=CC=CC4O)c(F)c3n2)C(C)C)on1
• InChI: InChI=1S/C57H70ClF2N11O11S/c1-33(2)47(45-26-34(3)67-82-45)55(76)71-31-38(72)28-42(71)54(75)63-30-37-11-10-36(52-35(4)64-32-83-52)27-44(37)81-25-24-80-23-22-79-21-20-78-19-18-68(5)46(74)12-13-62-57-65-51-39(53(66-57)69-14-16-70(17-15-69)56(61)77)29-40(58)48(50(51)60)49-41(59)8-6-7-9-43(49)73/h6-11,26-27,29,32-33,38,42-43,47,72-73H,12-25,28,30-31H2,1-5H3,(H2,61,77)(H,63,75)(H,62,65,66)/t38-,42+,43?,47+/m1/s1
• InChIKey: GLLSTGJEJMZIOA-SUBMNVAGSA-N
• XLogP: 5.93
• TPSA: 273.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1190.77
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-8-fluoro-7-(2-fluoro-7-hydroxycyclohepta-1,3,5-trien-1-yl)-2-[[3-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]quinazolin-4-yl]piperazine-1-carboxamide?

The IUPAC name of 4-[6-chloro-8-fluoro-7-(2-fluoro-7-hydroxycyclohepta-1,3,5-trien-1-yl)-2-[[3-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]quinazolin-4-yl]piperazine-1-carboxamide (CID 166813669) is 4-[6-chloro-8-fluoro-7-(2-fluoro-7-hydroxycyclohepta-1,3,5-trien-1-yl)-2-[[3-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]quinazolin-4-yl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[6-chloro-8-fluoro-7-(2-fluoro-7-hydroxycyclohepta-1,3,5-trien-1-yl)-2-[[3-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]quinazolin-4-yl]piperazine-1-carboxamide?

The canonical SMILES for 4-[6-chloro-8-fluoro-7-(2-fluoro-7-hydroxycyclohepta-1,3,5-trien-1-yl)-2-[[3-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]quinazolin-4-yl]piperazine-1-carboxamide is Cc1cc([C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2OCCOCCOCCOCCN(C)C(=O)CCNc2nc(N3CCN(C(N)=O)CC3)c3cc(Cl)c(C4=C(F)C=CC=CC4O)c(F)c3n2)C(C)C)on1.

What is the InChIKey of 4-[6-chloro-8-fluoro-7-(2-fluoro-7-hydroxycyclohepta-1,3,5-trien-1-yl)-2-[[3-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]quinazolin-4-yl]piperazine-1-carboxamide?

The InChIKey is GLLSTGJEJMZIOA-SUBMNVAGSA-N. The full InChI is InChI=1S/C57H70ClF2N11O11S/c1-33(2)47(45-26-34(3)67-82-45)55(76)71-31-38(72)28-42(71)54(75)63-30-37-11-10-36(52-35(4)64-32-83-52)27-44(37)81-25-24-80-23-22-79-21-20-78-19-18-68(5)46(74)12-13-62-57-65-51-39(53(66-57)69-14-16-70(17-15-69)56(61)77)29-40(58)48(50(51)60)49-41(59)8-6-7-9-43(49)73/h6-11,26-27,29,32-33,38,42-43,47,72-73H,12-25,28,30-31H2,1-5H3,(H2,61,77)(H,63,75)(H,62,65,66)/t38-,42+,43?,47+/m1/s1.

What are the key properties of 4-[6-chloro-8-fluoro-7-(2-fluoro-7-hydroxycyclohepta-1,3,5-trien-1-yl)-2-[[3-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]quinazolin-4-yl]piperazine-1-carboxamide?

4-[6-chloro-8-fluoro-7-(2-fluoro-7-hydroxycyclohepta-1,3,5-trien-1-yl)-2-[[3-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]quinazolin-4-yl]piperazine-1-carboxamide has a molecular weight of 1190.77 g/mol, XLogP of 5.93, 26 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-8-fluoro-7-(2-fluoro-7-hydroxycyclohepta-1,3,5-trien-1-yl)-2-[[3-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]quinazolin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 166813669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).