3-chloro-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-7-fluoro-2-methyl-6-[6-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-3-pyridinyl]quinolin-4-amine

C27H24ClF3N3O2P — CID 170445553

About 3-chloro-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-7-fluoro-2-methyl-6-[6-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-3-pyridinyl]quinolin-4-amine

3-chloro-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-7-fluoro-2-methyl-6-[6-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-3-pyridinyl]quinolin-4-amine (PubChem CID 170445553) has the molecular formula C27H24ClF3N3O2P and a molecular weight of 545.93 g/mol. Its IUPAC name is 3-chloro-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-7-fluoro-2-methyl-6-[6-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-3-pyridinyl]quinolin-4-amine.

Molecular Properties

• Compound Name: 3-chloro-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-7-fluoro-2-methyl-6-[6-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-3-pyridinyl]quinolin-4-amine
• PubChem CID: 170445553
• Molecular Formula: C27H24ClF3N3O2P
• Molecular Weight: 545.93 g/mol
• Exact Mass: 545.12
• IUPAC Name: 3-chloro-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-7-fluoro-2-methyl-6-[6-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-3-pyridinyl]quinolin-4-amine
• SMILES: Cc1nc2cc(F)c(-c3ccc(P4(=O)CCOCC4)nc3)cc2c(N[C@H](C)c2cccc(F)c2F)c1Cl
• InChI: InChI=1S/C27H24ClF3N3O2P/c1-15(18-4-3-5-21(29)26(18)31)34-27-20-12-19(22(30)13-23(20)33-16(2)25(27)28)17-6-7-24(32-14-17)37(35)10-8-36-9-11-37/h3-7,12-15H,8-11H2,1-2H3,(H,33,34)/t15-/m1/s1
• InChIKey: YCXHPRYOHGODDC-OAHLLOKOSA-N
• XLogP: 6.87
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.93
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-7-fluoro-2-methyl-6-[6-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-3-pyridinyl]quinolin-4-amine?

The IUPAC name of 3-chloro-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-7-fluoro-2-methyl-6-[6-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-3-pyridinyl]quinolin-4-amine (CID 170445553) is 3-chloro-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-7-fluoro-2-methyl-6-[6-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-3-pyridinyl]quinolin-4-amine.

What is the SMILES notation for 3-chloro-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-7-fluoro-2-methyl-6-[6-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-3-pyridinyl]quinolin-4-amine?

The canonical SMILES for 3-chloro-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-7-fluoro-2-methyl-6-[6-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-3-pyridinyl]quinolin-4-amine is Cc1nc2cc(F)c(-c3ccc(P4(=O)CCOCC4)nc3)cc2c(N[C@H](C)c2cccc(F)c2F)c1Cl.

What is the InChIKey of 3-chloro-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-7-fluoro-2-methyl-6-[6-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-3-pyridinyl]quinolin-4-amine?

The InChIKey is YCXHPRYOHGODDC-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H24ClF3N3O2P/c1-15(18-4-3-5-21(29)26(18)31)34-27-20-12-19(22(30)13-23(20)33-16(2)25(27)28)17-6-7-24(32-14-17)37(35)10-8-36-9-11-37/h3-7,12-15H,8-11H2,1-2H3,(H,33,34)/t15-/m1/s1.

What are the key properties of 3-chloro-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-7-fluoro-2-methyl-6-[6-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-3-pyridinyl]quinolin-4-amine?

3-chloro-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-7-fluoro-2-methyl-6-[6-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-3-pyridinyl]quinolin-4-amine has a molecular weight of 545.93 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-7-fluoro-2-methyl-6-[6-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-3-pyridinyl]quinolin-4-amine is sourced from PubChem (CID 170445553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).