tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-methoxyimidazo[1,2-a]pyridin-3-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate

C22H26FN5O3 — CID 166961668

IUPACtert-butyl (3S,4S)-3-fluoro-4-[[6-(6-methoxyimidazo[1,2-a]pyridin-3-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCOc1ccc2ncc(-c3cccc(N[C@H]4CN(C(=O)OC(C)(C)C)C[C@@H]4F)n3)n2c1
InChIInChI=1S/C22H26FN5O3/c1-22(2,3)31-21(29)27-12-15(23)17(13-27)26-19-7-5-6-16(25-19)18-10-24-20-9-8-14(30-4)11-28(18)20/h5-11,15,17H,12-13H2,1-4H3,(H,25,26)/t15-,17-/m0/s1
InChIKeyPBJSBSDFQQYMSE-RDJZCZTQSA-N
MW427.48 g/mol
LogP3.77
Rot. Bonds4

About tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-methoxyimidazo[1,2-a]pyridin-3-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-methoxyimidazo[1,2-a]pyridin-3-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 166961668) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-methoxyimidazo[1,2-a]pyridin-3-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-fluoro-4-[[6-(6-methoxyimidazo[1,2-a]pyridin-3-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
PubChem CID166961668
Molecular FormulaC22H26FN5O3
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC Nametert-butyl (3S,4S)-3-fluoro-4-[[6-(6-methoxyimidazo[1,2-a]pyridin-3-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCOc1ccc2ncc(-c3cccc(N[C@H]4CN(C(=O)OC(C)(C)C)C[C@@H]4F)n3)n2c1
InChIInChI=1S/C22H26FN5O3/c1-22(2,3)31-21(29)27-12-15(23)17(13-27)26-19-7-5-6-16(25-19)18-10-24-20-9-8-14(30-4)11-28(18)20/h5-11,15,17H,12-13H2,1-4H3,(H,25,26)/t15-,17-/m0/s1
InChIKeyPBJSBSDFQQYMSE-RDJZCZTQSA-N
XLogP3.77
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-methoxyimidazo[1,2-a]pyridin-3-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-methoxyimidazo[1,2-a]pyridin-3-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 166961668) is tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-methoxyimidazo[1,2-a]pyridin-3-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-methoxyimidazo[1,2-a]pyridin-3-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-methoxyimidazo[1,2-a]pyridin-3-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate is COc1ccc2ncc(-c3cccc(N[C@H]4CN(C(=O)OC(C)(C)C)C[C@@H]4F)n3)n2c1.
What is the InChIKey of tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-methoxyimidazo[1,2-a]pyridin-3-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is PBJSBSDFQQYMSE-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H26FN5O3/c1-22(2,3)31-21(29)27-12-15(23)17(13-27)26-19-7-5-6-16(25-19)18-10-24-20-9-8-14(30-4)11-28(18)20/h5-11,15,17H,12-13H2,1-4H3,(H,25,26)/t15-,17-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-methoxyimidazo[1,2-a]pyridin-3-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-methoxyimidazo[1,2-a]pyridin-3-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-fluoro-4-[[6-(6-methoxyimidazo[1,2-a]pyridin-3-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166961668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).