N-[2-[2-[2-[[2-[4-[(E)-3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3-[1-difluoroboranyl-5-[(Z)-(5-phenylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanamide

C50H47BClF3N8O7 — CID 11658070

About N-[2-[2-[2-[[2-[4-[(E)-3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3-[1-difluoroboranyl-5-[(Z)-(5-phenylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanamide

N-[2-[2-[2-[[2-[4-[(E)-3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3-[1-difluoroboranyl-5-[(Z)-(5-phenylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanamide (PubChem CID 11658070) has the molecular formula C50H47BClF3N8O7 and a molecular weight of 975.23 g/mol. Its IUPAC name is N-[2-[2-[2-[[2-[4-[(E)-3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3-[1-difluoroboranyl-5-[(Z)-(5-phenylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[2-[4-[(E)-3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3-[1-difluoroboranyl-5-[(Z)-(5-phenylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanamide
• PubChem CID: 11658070
• Molecular Formula: C50H47BClF3N8O7
• Molecular Weight: 975.23 g/mol
• Exact Mass: 974.33
• IUPAC Name: N-[2-[2-[2-[[2-[4-[(E)-3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3-[1-difluoroboranyl-5-[(Z)-(5-phenylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanamide
• SMILES: COc1cc(/C=C/C(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)ccc1OCC(=O)NCCOCCOCCNC(=O)CCc1ccc(/C=C2/C=CC(c3ccccc3)=N2)n1B(F)F
• InChI: InChI=1S/C50H47BClF3N8O7/c1-67-46-27-33(8-19-48(65)61-36-11-17-44-40(29-36)50(59-32-58-44)62-37-9-15-42(53)41(52)30-37)7-18-45(46)70-31-49(66)57-22-24-69-26-25-68-23-21-56-47(64)20-14-38-12-13-39(63(38)51(54)55)28-35-10-16-43(60-35)34-5-3-2-4-6-34/h2-13,15-19,27-30,32H,14,20-26,31H2,1H3,(H,56,64)(H,57,66)(H,61,65)(H,58,59,62)/b19-8+,35-28-
• InChIKey: ZYBWPLYCKFEILI-QHYFLIAVSA-N
• XLogP: 8.08
• TPSA: 179.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.23
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[2-[4-[(E)-3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3-[1-difluoroboranyl-5-[(Z)-(5-phenylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanamide?

The IUPAC name of N-[2-[2-[2-[[2-[4-[(E)-3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3-[1-difluoroboranyl-5-[(Z)-(5-phenylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanamide (CID 11658070) is N-[2-[2-[2-[[2-[4-[(E)-3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3-[1-difluoroboranyl-5-[(Z)-(5-phenylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanamide.

What is the SMILES notation for N-[2-[2-[2-[[2-[4-[(E)-3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3-[1-difluoroboranyl-5-[(Z)-(5-phenylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanamide?

The canonical SMILES for N-[2-[2-[2-[[2-[4-[(E)-3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3-[1-difluoroboranyl-5-[(Z)-(5-phenylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanamide is COc1cc(/C=C/C(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)ccc1OCC(=O)NCCOCCOCCNC(=O)CCc1ccc(/C=C2/C=CC(c3ccccc3)=N2)n1B(F)F.

What is the InChIKey of N-[2-[2-[2-[[2-[4-[(E)-3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3-[1-difluoroboranyl-5-[(Z)-(5-phenylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanamide?

The InChIKey is ZYBWPLYCKFEILI-QHYFLIAVSA-N. The full InChI is InChI=1S/C50H47BClF3N8O7/c1-67-46-27-33(8-19-48(65)61-36-11-17-44-40(29-36)50(59-32-58-44)62-37-9-15-42(53)41(52)30-37)7-18-45(46)70-31-49(66)57-22-24-69-26-25-68-23-21-56-47(64)20-14-38-12-13-39(63(38)51(54)55)28-35-10-16-43(60-35)34-5-3-2-4-6-34/h2-13,15-19,27-30,32H,14,20-26,31H2,1H3,(H,56,64)(H,57,66)(H,61,65)(H,58,59,62)/b19-8+,35-28-.

What are the key properties of N-[2-[2-[2-[[2-[4-[(E)-3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3-[1-difluoroboranyl-5-[(Z)-(5-phenylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanamide?

N-[2-[2-[2-[[2-[4-[(E)-3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3-[1-difluoroboranyl-5-[(Z)-(5-phenylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanamide has a molecular weight of 975.23 g/mol, XLogP of 8.08, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[2-[4-[(E)-3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3-[1-difluoroboranyl-5-[(Z)-(5-phenylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanamide is sourced from PubChem (CID 11658070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).