[(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate

C33H34FN7O6S — CID 139522755

About [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate

[(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate (PubChem CID 139522755) has the molecular formula C33H34FN7O6S and a molecular weight of 675.74 g/mol. Its IUPAC name is [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate
• PubChem CID: 139522755
• Molecular Formula: C33H34FN7O6S
• Molecular Weight: 675.74 g/mol
• Exact Mass: 675.23
• IUPAC Name: [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5ccc(C(=O)NCC6(CO)CCC6)nc5)nc4s3)cc(C)cc2n1
• InChI: InChI=1S/C33H34FN7O6S/c1-17-10-21(27-24(11-17)39-26(45-4)14-36-27)30-40-25-12-22(34)29(41-31(25)48-30)46-18(2)19(3)47-32(44)38-20-6-7-23(35-13-20)28(43)37-15-33(16-42)8-5-9-33/h6-7,10-14,18-19,42H,5,8-9,15-16H2,1-4H3,(H,37,43)(H,38,44)/t18-,19+/m0/s1
• InChIKey: FXBIGUXUPOSRMX-RBUKOAKNSA-N
• XLogP: 5.45
• TPSA: 170.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.74
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate?

The IUPAC name of [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate (CID 139522755) is [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate.

What is the SMILES notation for [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate?

The canonical SMILES for [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5ccc(C(=O)NCC6(CO)CCC6)nc5)nc4s3)cc(C)cc2n1.

What is the InChIKey of [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate?

The InChIKey is FXBIGUXUPOSRMX-RBUKOAKNSA-N. The full InChI is InChI=1S/C33H34FN7O6S/c1-17-10-21(27-24(11-17)39-26(45-4)14-36-27)30-40-25-12-22(34)29(41-31(25)48-30)46-18(2)19(3)47-32(44)38-20-6-7-23(35-13-20)28(43)37-15-33(16-42)8-5-9-33/h6-7,10-14,18-19,42H,5,8-9,15-16H2,1-4H3,(H,37,43)(H,38,44)/t18-,19+/m0/s1.

What are the key properties of [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate?

[(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate has a molecular weight of 675.74 g/mol, XLogP of 5.45, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 139522755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).