3-[5-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

C29H26ClF2N5O2 — CID 140893370

About 3-[5-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[5-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 140893370) has the molecular formula C29H26ClF2N5O2 and a molecular weight of 550.01 g/mol. Its IUPAC name is 3-[5-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 140893370
• Molecular Formula: C29H26ClF2N5O2
• Molecular Weight: 550.01 g/mol
• Exact Mass: 549.17
• IUPAC Name: 3-[5-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: CC(Nc1c(Cl)cnc2cc(F)c(-c3cnc(N4CC5CCC(C4)C5C(=O)O)nc3)cc12)c1ccccc1F
• InChI: InChI=1S/C29H26ClF2N5O2/c1-15(19-4-2-3-5-23(19)31)36-27-21-8-20(24(32)9-25(21)33-12-22(27)30)18-10-34-29(35-11-18)37-13-16-6-7-17(14-37)26(16)28(38)39/h2-5,8-12,15-17,26H,6-7,13-14H2,1H3,(H,33,36)(H,38,39)
• InChIKey: MMVOQJJEUUHVDS-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 91.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.01
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of 3-[5-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 140893370) is 3-[5-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

What is the SMILES notation for 3-[5-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for 3-[5-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is CC(Nc1c(Cl)cnc2cc(F)c(-c3cnc(N4CC5CCC(C4)C5C(=O)O)nc3)cc12)c1ccccc1F.

What is the InChIKey of 3-[5-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is MMVOQJJEUUHVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF2N5O2/c1-15(19-4-2-3-5-23(19)31)36-27-21-8-20(24(32)9-25(21)33-12-22(27)30)18-10-34-29(35-11-18)37-13-16-6-7-17(14-37)26(16)28(38)39/h2-5,8-12,15-17,26H,6-7,13-14H2,1H3,(H,33,36)(H,38,39).

What are the key properties of 3-[5-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?

3-[5-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 550.01 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 140893370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).