tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate

C24H24F5N3O4S — CID 175159165

About tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate

tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate (PubChem CID 175159165) has the molecular formula C24H24F5N3O4S and a molecular weight of 545.53 g/mol. Its IUPAC name is tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate
• PubChem CID: 175159165
• Molecular Formula: C24H24F5N3O4S
• Molecular Weight: 545.53 g/mol
• Exact Mass: 545.14
• IUPAC Name: tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CSc2c(C(=O)N[C@@H]3CC3(F)F)cn(Cc3ccc(C(F)(F)F)cc3)c(=O)c21
• InChI: InChI=1S/C24H24F5N3O4S/c1-22(2,3)36-21(35)30-15-11-37-18-14(19(33)31-16-8-23(16,25)26)10-32(20(34)17(15)18)9-12-4-6-13(7-5-12)24(27,28)29/h4-7,10,15-16H,8-9,11H2,1-3H3,(H,30,35)(H,31,33)/t15-,16+/m0/s1
• InChIKey: TVAGNFPJQVVEAO-JKSUJKDBSA-N
• XLogP: 4.72
• TPSA: 89.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.53
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate (CID 175159165) is tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CSc2c(C(=O)N[C@@H]3CC3(F)F)cn(Cc3ccc(C(F)(F)F)cc3)c(=O)c21.

What is the InChIKey of tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate?

The InChIKey is TVAGNFPJQVVEAO-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H24F5N3O4S/c1-22(2,3)36-21(35)30-15-11-37-18-14(19(33)31-16-8-23(16,25)26)10-32(20(34)17(15)18)9-12-4-6-13(7-5-12)24(27,28)29/h4-7,10,15-16H,8-9,11H2,1-3H3,(H,30,35)(H,31,33)/t15-,16+/m0/s1.

What are the key properties of tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate?

tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate has a molecular weight of 545.53 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]carbamate is sourced from PubChem (CID 175159165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).