tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-cyano-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-1-carboxylate

C25H19ClF5N5O4S — CID 168966878

About tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-cyano-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-1-carboxylate

tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-cyano-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-1-carboxylate (PubChem CID 168966878) has the molecular formula C25H19ClF5N5O4S and a molecular weight of 615.97 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-cyano-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-cyano-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-1-carboxylate
• PubChem CID: 168966878
• Molecular Formula: C25H19ClF5N5O4S
• Molecular Weight: 615.97 g/mol
• Exact Mass: 615.08
• IUPAC Name: tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-cyano-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-1-carboxylate
• SMILES: CN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)N1c1cc(C(F)(F)F)c2cc(C#N)sc2n1)c1ccc(F)c(Cl)c1F
• InChI: InChI=1S/C25H19ClF5N5O4S/c1-24(2,3)40-23(39)35-10-16(21(37)34(4)15-6-5-14(27)18(26)19(15)28)36(22(35)38)17-8-13(25(29,30)31)12-7-11(9-32)41-20(12)33-17/h5-8,16H,10H2,1-4H3/t16-/m0/s1
• InChIKey: UATSZZJNEDIXRQ-INIZCTEOSA-N
• XLogP: 6.33
• TPSA: 106.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.97
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-cyano-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-1-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-cyano-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-1-carboxylate (CID 168966878) is tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-cyano-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-cyano-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-1-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-cyano-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-1-carboxylate is CN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)N1c1cc(C(F)(F)F)c2cc(C#N)sc2n1)c1ccc(F)c(Cl)c1F.

What is the InChIKey of tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-cyano-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-1-carboxylate?

The InChIKey is UATSZZJNEDIXRQ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H19ClF5N5O4S/c1-24(2,3)40-23(39)35-10-16(21(37)34(4)15-6-5-14(27)18(26)19(15)28)36(22(35)38)17-8-13(25(29,30)31)12-7-11(9-32)41-20(12)33-17/h5-8,16H,10H2,1-4H3/t16-/m0/s1.

What are the key properties of tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-cyano-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-1-carboxylate?

tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-cyano-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-1-carboxylate has a molecular weight of 615.97 g/mol, XLogP of 6.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-cyano-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 168966878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).