tert-butyl N-[5-[[[2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

C29H32ClF3N4O3 — CID 22475356

About tert-butyl N-[5-[[[2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[[2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 22475356) has the molecular formula C29H32ClF3N4O3 and a molecular weight of 577.05 g/mol. Its IUPAC name is tert-butyl N-[5-[[[2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[[2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• PubChem CID: 22475356
• Molecular Formula: C29H32ClF3N4O3
• Molecular Weight: 577.05 g/mol
• Exact Mass: 576.21
• IUPAC Name: tert-butyl N-[5-[[[2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• SMILES: Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F
• InChI: InChI=1S/C29H32ClF3N4O3/c1-17-13-24(37-27(39)40-28(3,4)5)36-18(2)21(17)15-34-25(38)14-20-22(30)11-12-23(26(20)31)35-16-29(32,33)19-9-7-6-8-10-19/h6-13,35H,14-16H2,1-5H3,(H,34,38)(H,36,37,39)
• InChIKey: QYCIRQBSFLMTFW-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.05
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[[2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 22475356) is tert-butyl N-[5-[[[2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[[2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[[2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F.

What is the InChIKey of tert-butyl N-[5-[[[2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The InChIKey is QYCIRQBSFLMTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF3N4O3/c1-17-13-24(37-27(39)40-28(3,4)5)36-18(2)21(17)15-34-25(38)14-20-22(30)11-12-23(26(20)31)35-16-29(32,33)19-9-7-6-8-10-19/h6-13,35H,14-16H2,1-5H3,(H,34,38)(H,36,37,39).

What are the key properties of tert-butyl N-[5-[[[2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

tert-butyl N-[5-[[[2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 577.05 g/mol, XLogP of 6.90, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[[2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 22475356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).