[(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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamate

C31H30FN7O6S — CID 139522955

IUPAC[(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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5ccc(C(=O)N6CC[C@H](O)C6)nc5)nc4s3)cc(C)cc2n1
InChIInChI=1S/C31H30FN7O6S/c1-15-9-20(26-23(10-15)36-25(43-4)13-34-26)28-37-24-11-21(32)27(38-29(24)46-28)44-16(2)17(3)45-31(42)35-18-5-6-22(33-12-18)30(41)39-8-7-19(40)14-39/h5-6,9-13,16-17,19,40H,7-8,14H2,1-4H3,(H,35,42)/t16-,17+,19-/m0/s1
InChIKeyHPLVMUGMCWNTPA-SCTDSRPQSA-N
MW647.69 g/mol
LogP4.76
Rot. Bonds8

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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamate (PubChem CID 139522955) has the molecular formula C31H30FN7O6S and a molecular weight of 647.69 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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamate
PubChem CID139522955
Molecular FormulaC31H30FN7O6S
Molecular Weight647.69 g/mol
Exact Mass647.20
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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5ccc(C(=O)N6CC[C@H](O)C6)nc5)nc4s3)cc(C)cc2n1
InChIInChI=1S/C31H30FN7O6S/c1-15-9-20(26-23(10-15)36-25(43-4)13-34-26)28-37-24-11-21(32)27(38-29(24)46-28)44-16(2)17(3)45-31(42)35-18-5-6-22(33-12-18)30(41)39-8-7-19(40)14-39/h5-6,9-13,16-17,19,40H,7-8,14H2,1-4H3,(H,35,42)/t16-,17+,19-/m0/s1
InChIKeyHPLVMUGMCWNTPA-SCTDSRPQSA-N
XLogP4.76
TPSA161.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.69
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamate with MolForge

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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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamate (CID 139522955) 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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5ccc(C(=O)N6CC[C@H](O)C6)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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamate?
The InChIKey is HPLVMUGMCWNTPA-SCTDSRPQSA-N. The full InChI is InChI=1S/C31H30FN7O6S/c1-15-9-20(26-23(10-15)36-25(43-4)13-34-26)28-37-24-11-21(32)27(38-29(24)46-28)44-16(2)17(3)45-31(42)35-18-5-6-22(33-12-18)30(41)39-8-7-19(40)14-39/h5-6,9-13,16-17,19,40H,7-8,14H2,1-4H3,(H,35,42)/t16-,17+,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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamate has a molecular weight of 647.69 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 139522955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).