2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]acetic acid

C27H24ClF3N6O2 — CID 155375823

About 2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]acetic acid

2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]acetic acid (PubChem CID 155375823) has the molecular formula C27H24ClF3N6O2 and a molecular weight of 556.98 g/mol. Its IUPAC name is 2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]acetic acid
• PubChem CID: 155375823
• Molecular Formula: C27H24ClF3N6O2
• Molecular Weight: 556.98 g/mol
• Exact Mass: 556.16
• IUPAC Name: 2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]acetic acid
• SMILES: O=C(O)CC1CN(c2ncc(-c3ccc4ncc(Cl)c(NC(c5ccccc5F)C(F)F)c4c3)cn2)CCN1
• InChI: InChI=1S/C27H24ClF3N6O2/c28-20-13-33-22-6-5-15(9-19(22)24(20)36-25(26(30)31)18-3-1-2-4-21(18)29)16-11-34-27(35-12-16)37-8-7-32-17(14-37)10-23(38)39/h1-6,9,11-13,17,25-26,32H,7-8,10,14H2,(H,33,36)(H,38,39)
• InChIKey: XUWDQRGLHMQJRK-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 103.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.98
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]acetic acid?

The IUPAC name of 2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]acetic acid (CID 155375823) is 2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]acetic acid.

What is the SMILES notation for 2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]acetic acid?

The canonical SMILES for 2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]acetic acid is O=C(O)CC1CN(c2ncc(-c3ccc4ncc(Cl)c(NC(c5ccccc5F)C(F)F)c4c3)cn2)CCN1.

What is the InChIKey of 2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]acetic acid?

The InChIKey is XUWDQRGLHMQJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N6O2/c28-20-13-33-22-6-5-15(9-19(22)24(20)36-25(26(30)31)18-3-1-2-4-21(18)29)16-11-34-27(35-12-16)37-8-7-32-17(14-37)10-23(38)39/h1-6,9,11-13,17,25-26,32H,7-8,10,14H2,(H,33,36)(H,38,39).

What are the key properties of 2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]acetic acid?

2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]acetic acid has a molecular weight of 556.98 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]acetic acid is sourced from PubChem (CID 155375823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).