tert-butyl N-[2-[2-[[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]ethyl]carbamate

C28H31ClF3N5O3 — CID 10281672

About tert-butyl N-[2-[2-[[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]ethyl]carbamate

tert-butyl N-[2-[2-[[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]ethyl]carbamate (PubChem CID 10281672) has the molecular formula C28H31ClF3N5O3 and a molecular weight of 578.04 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]ethyl]carbamate
• PubChem CID: 10281672
• Molecular Formula: C28H31ClF3N5O3
• Molecular Weight: 578.04 g/mol
• Exact Mass: 577.21
• IUPAC Name: tert-butyl N-[2-[2-[[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCc1ccccc1CNC(=O)Cc1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1F
• InChI: InChI=1S/C28H31ClF3N5O3/c1-27(2,3)40-26(39)34-13-11-18-8-4-5-9-19(18)15-35-23(38)14-20-21(29)16-36-25(24(20)30)37-17-28(31,32)22-10-6-7-12-33-22/h4-10,12,16H,11,13-15,17H2,1-3H3,(H,34,39)(H,35,38)(H,36,37)
• InChIKey: QKRKKTHGVCWQKA-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.04
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]ethyl]carbamate (CID 10281672) is tert-butyl N-[2-[2-[[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccccc1CNC(=O)Cc1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1F.

What is the InChIKey of tert-butyl N-[2-[2-[[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]ethyl]carbamate?

The InChIKey is QKRKKTHGVCWQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3N5O3/c1-27(2,3)40-26(39)34-13-11-18-8-4-5-9-19(18)15-35-23(38)14-20-21(29)16-36-25(24(20)30)37-17-28(31,32)22-10-6-7-12-33-22/h4-10,12,16H,11,13-15,17H2,1-3H3,(H,34,39)(H,35,38)(H,36,37).

What are the key properties of tert-butyl N-[2-[2-[[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]ethyl]carbamate?

tert-butyl N-[2-[2-[[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]ethyl]carbamate has a molecular weight of 578.04 g/mol, XLogP of 5.40, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 10281672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).