1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C27H25ClF5N5O3 — CID 137082246

About 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137082246) has the molecular formula C27H25ClF5N5O3 and a molecular weight of 597.97 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 137082246
• Molecular Formula: C27H25ClF5N5O3
• Molecular Weight: 597.97 g/mol
• Exact Mass: 597.16
• IUPAC Name: 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC3CCN(CC(F)(F)F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
• InChI: InChI=1S/C27H25ClF5N5O3/c1-2-20(40)37-8-10-38(11-9-37)25-16-12-17(28)21(22-18(29)4-3-5-19(22)39)23(30)24(16)34-26(35-25)41-15-6-7-36(13-15)14-27(31,32)33/h2-5,12,15,39H,1,6-11,13-14H2
• InChIKey: XYXKUGTZPLSLBR-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.97
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 137082246) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC3CCN(CC(F)(F)F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is XYXKUGTZPLSLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF5N5O3/c1-2-20(40)37-8-10-38(11-9-37)25-16-12-17(28)21(22-18(29)4-3-5-19(22)39)23(30)24(16)34-26(35-25)41-15-6-7-36(13-15)14-27(31,32)33/h2-5,12,15,39H,1,6-11,13-14H2.

What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 597.97 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137082246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).