benzyl (4S)-1-acetyl-4-[[5-[3-(2-fluoro-3-oxo-3-phenylmethoxypropyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidine-3-carboxylate

C37H35FN8O5 — CID 170258390

IUPACbenzyl (4S)-1-acetyl-4-[[5-[3-(2-fluoro-3-oxo-3-phenylmethoxypropyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidine-3-carboxylate
SMILESCC(=O)N1CC(C(=O)OCc2ccccc2)[C@H](Nc2ncc3c(-c4ccc5nc(C)n(CC(F)C(=O)OCc6ccccc6)c5n4)ccn3n2)C1
InChIInChI=1S/C37H35FN8O5/c1-23-40-31-14-13-30(41-34(31)45(23)19-29(38)36(49)51-22-26-11-7-4-8-12-26)27-15-16-46-33(27)17-39-37(43-46)42-32-20-44(24(2)47)18-28(32)35(48)50-21-25-9-5-3-6-10-25/h3-17,28-29,32H,18-22H2,1-2H3,(H,42,43)/t28?,29?,32-/m1/s1
InChIKeyXYERETOWBXPISO-ARDYHYPTSA-N
MW690.74 g/mol
LogP4.53
Rot. Bonds11

About benzyl (4S)-1-acetyl-4-[[5-[3-(2-fluoro-3-oxo-3-phenylmethoxypropyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidine-3-carboxylate

benzyl (4S)-1-acetyl-4-[[5-[3-(2-fluoro-3-oxo-3-phenylmethoxypropyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidine-3-carboxylate (PubChem CID 170258390) has the molecular formula C37H35FN8O5 and a molecular weight of 690.74 g/mol. Its IUPAC name is benzyl (4S)-1-acetyl-4-[[5-[3-(2-fluoro-3-oxo-3-phenylmethoxypropyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-1-acetyl-4-[[5-[3-(2-fluoro-3-oxo-3-phenylmethoxypropyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidine-3-carboxylate
PubChem CID170258390
Molecular FormulaC37H35FN8O5
Molecular Weight690.74 g/mol
Exact Mass690.27
IUPAC Namebenzyl (4S)-1-acetyl-4-[[5-[3-(2-fluoro-3-oxo-3-phenylmethoxypropyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidine-3-carboxylate
SMILESCC(=O)N1CC(C(=O)OCc2ccccc2)[C@H](Nc2ncc3c(-c4ccc5nc(C)n(CC(F)C(=O)OCc6ccccc6)c5n4)ccn3n2)C1
InChIInChI=1S/C37H35FN8O5/c1-23-40-31-14-13-30(41-34(31)45(23)19-29(38)36(49)51-22-26-11-7-4-8-12-26)27-15-16-46-33(27)17-39-37(43-46)42-32-20-44(24(2)47)18-28(32)35(48)50-21-25-9-5-3-6-10-25/h3-17,28-29,32H,18-22H2,1-2H3,(H,42,43)/t28?,29?,32-/m1/s1
InChIKeyXYERETOWBXPISO-ARDYHYPTSA-N
XLogP4.53
TPSA145.84 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.74
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze benzyl (4S)-1-acetyl-4-[[5-[3-(2-fluoro-3-oxo-3-phenylmethoxypropyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-1-acetyl-4-[[5-[3-(2-fluoro-3-oxo-3-phenylmethoxypropyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidine-3-carboxylate?
The IUPAC name of benzyl (4S)-1-acetyl-4-[[5-[3-(2-fluoro-3-oxo-3-phenylmethoxypropyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidine-3-carboxylate (CID 170258390) is benzyl (4S)-1-acetyl-4-[[5-[3-(2-fluoro-3-oxo-3-phenylmethoxypropyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S)-1-acetyl-4-[[5-[3-(2-fluoro-3-oxo-3-phenylmethoxypropyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidine-3-carboxylate?
The canonical SMILES for benzyl (4S)-1-acetyl-4-[[5-[3-(2-fluoro-3-oxo-3-phenylmethoxypropyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidine-3-carboxylate is CC(=O)N1CC(C(=O)OCc2ccccc2)[C@H](Nc2ncc3c(-c4ccc5nc(C)n(CC(F)C(=O)OCc6ccccc6)c5n4)ccn3n2)C1.
What is the InChIKey of benzyl (4S)-1-acetyl-4-[[5-[3-(2-fluoro-3-oxo-3-phenylmethoxypropyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidine-3-carboxylate?
The InChIKey is XYERETOWBXPISO-ARDYHYPTSA-N. The full InChI is InChI=1S/C37H35FN8O5/c1-23-40-31-14-13-30(41-34(31)45(23)19-29(38)36(49)51-22-26-11-7-4-8-12-26)27-15-16-46-33(27)17-39-37(43-46)42-32-20-44(24(2)47)18-28(32)35(48)50-21-25-9-5-3-6-10-25/h3-17,28-29,32H,18-22H2,1-2H3,(H,42,43)/t28?,29?,32-/m1/s1.
What are the key properties of benzyl (4S)-1-acetyl-4-[[5-[3-(2-fluoro-3-oxo-3-phenylmethoxypropyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidine-3-carboxylate?
benzyl (4S)-1-acetyl-4-[[5-[3-(2-fluoro-3-oxo-3-phenylmethoxypropyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidine-3-carboxylate has a molecular weight of 690.74 g/mol, XLogP of 4.53, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-1-acetyl-4-[[5-[3-(2-fluoro-3-oxo-3-phenylmethoxypropyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidine-3-carboxylate is sourced from PubChem (CID 170258390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).