2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-fluoropiperazine-1-carboxylic acid

C33H29F4N5O3 — CID 175928439

About 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-fluoropiperazine-1-carboxylic acid

2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-fluoropiperazine-1-carboxylic acid (PubChem CID 175928439) has the molecular formula C33H29F4N5O3 and a molecular weight of 619.62 g/mol. Its IUPAC name is 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-fluoropiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-fluoropiperazine-1-carboxylic acid
• PubChem CID: 175928439
• Molecular Formula: C33H29F4N5O3
• Molecular Weight: 619.62 g/mol
• Exact Mass: 619.22
• IUPAC Name: 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-fluoropiperazine-1-carboxylic acid
• SMILES: C#Cc1c(F)ccc2cccc(-c3ccc4c(C5CNCC(F)N5C(=O)O)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C33H29F4N5O3/c1-2-20-24(35)10-7-18-5-3-6-21(27(18)20)22-8-9-23-29(25-14-38-15-26(36)42(25)32(43)44)39-31(40-30(23)28(22)37)45-17-33-11-4-12-41(33)16-19(34)13-33/h1,3,5-10,19,25-26,38H,4,11-17H2,(H,43,44)/t19-,25?,26?,33+/m1/s1
• InChIKey: SVJCIQBBNNOTSR-DABAEOHISA-N
• XLogP: 5.58
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.62
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-fluoropiperazine-1-carboxylic acid?

The IUPAC name of 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-fluoropiperazine-1-carboxylic acid (CID 175928439) is 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-fluoropiperazine-1-carboxylic acid.

What is the SMILES notation for 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-fluoropiperazine-1-carboxylic acid?

The canonical SMILES for 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-fluoropiperazine-1-carboxylic acid is C#Cc1c(F)ccc2cccc(-c3ccc4c(C5CNCC(F)N5C(=O)O)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-fluoropiperazine-1-carboxylic acid?

The InChIKey is SVJCIQBBNNOTSR-DABAEOHISA-N. The full InChI is InChI=1S/C33H29F4N5O3/c1-2-20-24(35)10-7-18-5-3-6-21(27(18)20)22-8-9-23-29(25-14-38-15-26(36)42(25)32(43)44)39-31(40-30(23)28(22)37)45-17-33-11-4-12-41(33)16-19(34)13-33/h1,3,5-10,19,25-26,38H,4,11-17H2,(H,43,44)/t19-,25?,26?,33+/m1/s1.

What are the key properties of 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-fluoropiperazine-1-carboxylic acid?

2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-fluoropiperazine-1-carboxylic acid has a molecular weight of 619.62 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-fluoropiperazine-1-carboxylic acid is sourced from PubChem (CID 175928439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).