tert-butyl N-[(3S)-1-[(1R)-1-[3-(7-ethylsulfanylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate

C28H31F3N6O2S — CID 86707541

About tert-butyl N-[(3S)-1-[(1R)-1-[3-(7-ethylsulfanylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[(1R)-1-[3-(7-ethylsulfanylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate (PubChem CID 86707541) has the molecular formula C28H31F3N6O2S and a molecular weight of 572.66 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[(1R)-1-[3-(7-ethylsulfanylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[(1R)-1-[3-(7-ethylsulfanylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 86707541
• Molecular Formula: C28H31F3N6O2S
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.22
• IUPAC Name: tert-butyl N-[(3S)-1-[(1R)-1-[3-(7-ethylsulfanylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate
• SMILES: CCSc1ccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](NC(=O)OC(C)(C)C)C5)C(F)(F)F)cn34)nc2c1
• InChI: InChI=1S/C28H31F3N6O2S/c1-5-40-20-9-6-17-7-10-21(33-22(17)14-20)25-35-34-23-11-8-18(15-37(23)25)24(28(29,30)31)36-13-12-19(16-36)32-26(38)39-27(2,3)4/h6-11,14-15,19,24H,5,12-13,16H2,1-4H3,(H,32,38)/t19-,24+/m0/s1
• InChIKey: WBWYRRHRPYEPGJ-YADARESESA-N
• XLogP: 6.26
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[(1R)-1-[3-(7-ethylsulfanylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[(1R)-1-[3-(7-ethylsulfanylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate (CID 86707541) is tert-butyl N-[(3S)-1-[(1R)-1-[3-(7-ethylsulfanylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[(1R)-1-[3-(7-ethylsulfanylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[(1R)-1-[3-(7-ethylsulfanylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate is CCSc1ccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](NC(=O)OC(C)(C)C)C5)C(F)(F)F)cn34)nc2c1.

What is the InChIKey of tert-butyl N-[(3S)-1-[(1R)-1-[3-(7-ethylsulfanylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate?

The InChIKey is WBWYRRHRPYEPGJ-YADARESESA-N. The full InChI is InChI=1S/C28H31F3N6O2S/c1-5-40-20-9-6-17-7-10-21(33-22(17)14-20)25-35-34-23-11-8-18(15-37(23)25)24(28(29,30)31)36-13-12-19(16-36)32-26(38)39-27(2,3)4/h6-11,14-15,19,24H,5,12-13,16H2,1-4H3,(H,32,38)/t19-,24+/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[(1R)-1-[3-(7-ethylsulfanylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[(1R)-1-[3-(7-ethylsulfanylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 572.66 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[(1R)-1-[3-(7-ethylsulfanylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 86707541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).