tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate

C34H31ClF4N2O4 — CID 70791422

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

tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate (PubChem CID 70791422) has the molecular formula C34H31ClF4N2O4 and a molecular weight of 643.08 g/mol. Its IUPAC name is tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate
• PubChem CID: 70791422
• Molecular Formula: C34H31ClF4N2O4
• Molecular Weight: 643.08 g/mol
• Exact Mass: 642.19
• IUPAC Name: tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate
• SMILES: CC(C)(C)OC(=O)COc1cc(F)cc([C@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(C)(F)F)c2)c2ccc(Cl)cn2)c1
• InChI: InChI=1S/C34H31ClF4N2O4/c1-32(2,3)45-30(42)20-44-26-16-23(15-25(36)17-26)34(18-21-8-6-5-7-9-21,29-13-11-24(35)19-40-29)41-31(43)22-10-12-28(37)27(14-22)33(4,38)39/h5-17,19H,18,20H2,1-4H3,(H,41,43)/t34-/m0/s1
• InChIKey: FQAZPYFVVORSOG-UMSFTDKQSA-N
• XLogP: 7.76
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.08
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate (CID 70791422) is tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate.

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

The canonical SMILES for tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate is CC(C)(C)OC(=O)COc1cc(F)cc([C@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(C)(F)F)c2)c2ccc(Cl)cn2)c1.

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

The InChIKey is FQAZPYFVVORSOG-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H31ClF4N2O4/c1-32(2,3)45-30(42)20-44-26-16-23(15-25(36)17-26)34(18-21-8-6-5-7-9-21,29-13-11-24(35)19-40-29)41-31(43)22-10-12-28(37)27(14-22)33(4,38)39/h5-17,19H,18,20H2,1-4H3,(H,41,43)/t34-/m0/s1.

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

tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate has a molecular weight of 643.08 g/mol, XLogP of 7.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate is sourced from PubChem (CID 70791422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).