2-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C35H32ClF3N6O2 — CID 175982413

About 2-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 175982413) has the molecular formula C35H32ClF3N6O2 and a molecular weight of 661.13 g/mol. Its IUPAC name is 2-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 175982413
• Molecular Formula: C35H32ClF3N6O2
• Molecular Weight: 661.13 g/mol
• Exact Mass: 660.22
• IUPAC Name: 2-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCNCC1(CC#N)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2cc(-c3cccc4ccc(F)c(Cl)c34)ccc12
• InChI: InChI=1S/C35H32ClF3N6O2/c1-21(37)32(46)45-15-13-41-19-35(45,11-12-40)31-26-8-6-23(25-5-2-4-22-7-9-27(39)30(36)29(22)25)16-28(26)42-33(43-31)47-20-34-10-3-14-44(34)18-24(38)17-34/h2,4-9,16,24,41H,1,3,10-11,13-15,17-20H2/t24-,34+,35?/m1/s1
• InChIKey: WXGOZNSFHUILJX-OUYUIWJOSA-N
• XLogP: 6.22
• TPSA: 94.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.13
LogP ≤ 5	6.22
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 2-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 175982413) is 2-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCNCC1(CC#N)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2cc(-c3cccc4ccc(F)c(Cl)c34)ccc12.

What is the InChIKey of 2-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is WXGOZNSFHUILJX-OUYUIWJOSA-N. The full InChI is InChI=1S/C35H32ClF3N6O2/c1-21(37)32(46)45-15-13-41-19-35(45,11-12-40)31-26-8-6-23(25-5-2-4-22-7-9-27(39)30(36)29(22)25)16-28(26)42-33(43-31)47-20-34-10-3-14-44(34)18-24(38)17-34/h2,4-9,16,24,41H,1,3,10-11,13-15,17-20H2/t24-,34+,35?/m1/s1.

What are the key properties of 2-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 661.13 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 175982413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).