2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid

C30H23ClF4N2O4 — CID 70791420

About 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid

2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid (PubChem CID 70791420) has the molecular formula C30H23ClF4N2O4 and a molecular weight of 586.97 g/mol. Its IUPAC name is 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid
• PubChem CID: 70791420
• Molecular Formula: C30H23ClF4N2O4
• Molecular Weight: 586.97 g/mol
• Exact Mass: 586.13
• IUPAC Name: 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid
• SMILES: CC(F)(F)c1cc(C(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OCC(=O)O)c2)c2ccc(Cl)cn2)ccc1F
• InChI: InChI=1S/C30H23ClF4N2O4/c1-29(34,35)24-11-19(7-9-25(24)33)28(40)37-30(15-18-5-3-2-4-6-18,26-10-8-21(31)16-36-26)20-12-22(32)14-23(13-20)41-17-27(38)39/h2-14,16H,15,17H2,1H3,(H,37,40)(H,38,39)/t30-/m0/s1
• InChIKey: BBNAOXQRDIBHCT-PMERELPUSA-N
• XLogP: 6.50
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.97
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid?

The IUPAC name of 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid (CID 70791420) is 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid.

What is the SMILES notation for 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid?

The canonical SMILES for 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid is CC(F)(F)c1cc(C(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OCC(=O)O)c2)c2ccc(Cl)cn2)ccc1F.

What is the InChIKey of 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid?

The InChIKey is BBNAOXQRDIBHCT-PMERELPUSA-N. The full InChI is InChI=1S/C30H23ClF4N2O4/c1-29(34,35)24-11-19(7-9-25(24)33)28(40)37-30(15-18-5-3-2-4-6-18,26-10-8-21(31)16-36-26)20-12-22(32)14-23(13-20)41-17-27(38)39/h2-14,16H,15,17H2,1H3,(H,37,40)(H,38,39)/t30-/m0/s1.

What are the key properties of 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid?

2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid has a molecular weight of 586.97 g/mol, XLogP of 6.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid is sourced from PubChem (CID 70791420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).