tert-butyl N-[[2-[[[2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methyl]carbamate

C26H29ClF2N6O4 — CID 142154965

About tert-butyl N-[[2-[[[2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[2-[[[2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 142154965) has the molecular formula C26H29ClF2N6O4 and a molecular weight of 563.01 g/mol. Its IUPAC name is tert-butyl N-[[2-[[[2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[[[2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methyl]carbamate
• PubChem CID: 142154965
• Molecular Formula: C26H29ClF2N6O4
• Molecular Weight: 563.01 g/mol
• Exact Mass: 562.19
• IUPAC Name: tert-butyl N-[[2-[[[2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O
• InChI: InChI=1S/C26H29ClF2N6O4/c1-25(2,3)39-24(38)33-13-18-9-5-4-8-17(18)12-31-21(36)15-35-20(27)14-32-22(23(35)37)34-16-26(28,29)19-10-6-7-11-30-19/h4-11,14H,12-13,15-16H2,1-3H3,(H,31,36)(H,32,34)(H,33,38)
• InChIKey: BNAILINPBCWZNC-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 127.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.01
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[[[2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[2-[[[2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methyl]carbamate (CID 142154965) is tert-butyl N-[[2-[[[2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-[[[2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-[[[2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O.

What is the InChIKey of tert-butyl N-[[2-[[[2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methyl]carbamate?

The InChIKey is BNAILINPBCWZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF2N6O4/c1-25(2,3)39-24(38)33-13-18-9-5-4-8-17(18)12-31-21(36)15-35-20(27)14-32-22(23(35)37)34-16-26(28,29)19-10-6-7-11-30-19/h4-11,14H,12-13,15-16H2,1-3H3,(H,31,36)(H,32,34)(H,33,38).

What are the key properties of tert-butyl N-[[2-[[[2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methyl]carbamate?

tert-butyl N-[[2-[[[2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 563.01 g/mol, XLogP of 3.84, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[[[2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 142154965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).