tert-butyl (3S,4S)-3-[[3,5-difluoro-6-[7-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate

C25H30F3N5O4 — CID 169074521

IUPACtert-butyl (3S,4S)-3-[[3,5-difluoro-6-[7-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Nc2nc(-c3cnc4cc(CO)c(C(C)(C)O)cn34)c(F)cc2F)[C@@H](F)C1
InChIInChI=1S/C25H30F3N5O4/c1-24(2,3)37-23(35)32-10-17(28)18(11-32)30-22-16(27)7-15(26)21(31-22)19-8-29-20-6-13(12-34)14(9-33(19)20)25(4,5)36/h6-9,17-18,34,36H,10-12H2,1-5H3,(H,30,31)/t17-,18-/m0/s1
InChIKeyXPHGHKRFGJQOTN-ROUUACIJSA-N
MW521.54 g/mol
LogP3.76
Rot. Bonds5

About tert-butyl (3S,4S)-3-[[3,5-difluoro-6-[7-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-[[3,5-difluoro-6-[7-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 169074521) has the molecular formula C25H30F3N5O4 and a molecular weight of 521.54 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[[3,5-difluoro-6-[7-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[[3,5-difluoro-6-[7-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate
PubChem CID169074521
Molecular FormulaC25H30F3N5O4
Molecular Weight521.54 g/mol
Exact Mass521.22
IUPAC Nametert-butyl (3S,4S)-3-[[3,5-difluoro-6-[7-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Nc2nc(-c3cnc4cc(CO)c(C(C)(C)O)cn34)c(F)cc2F)[C@@H](F)C1
InChIInChI=1S/C25H30F3N5O4/c1-24(2,3)37-23(35)32-10-17(28)18(11-32)30-22-16(27)7-15(26)21(31-22)19-8-29-20-6-13(12-34)14(9-33(19)20)25(4,5)36/h6-9,17-18,34,36H,10-12H2,1-5H3,(H,30,31)/t17-,18-/m0/s1
InChIKeyXPHGHKRFGJQOTN-ROUUACIJSA-N
XLogP3.76
TPSA112.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S,4S)-3-[[3,5-difluoro-6-[7-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,4S)-3-fluoro-4-[[4-fluoro-6-[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 166961773
tert-butyl (3S,4S)-3-fluoro-4-[[4-fluoro-6-[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)imidazo[1,2-a]pyrazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 164561105
tert-butyl (3S,4S)-3-[[6-[6-cyclopropyl-7-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 171431657
3-[3,5-difluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-pyridinyl]imidazo[1,2-a]pyridine-7-carboxylic acid
CID 169129477
methyl 3-[3,5-difluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-pyridinyl]imidazo[1,2-a]pyridine-7-carboxylate
CID 169129649
2-[3-[3,5-difluoro-6-[[(1S,2S)-2-fluorocyclohexyl]amino]-2-pyridinyl]imidazo[1,2-a]pyridin-6-yl]propan-2-ol
CID 170240974
tert-butyl (3S,4S)-3-[[6-(6-tert-butylimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 164560906
tert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 164560959
methyl 3-[6-[[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-pyridinyl]imidazo[1,2-a]pyridine-7-carboxylate
CID 163784857
2-[3-[6-[[(1S,2S)-2-fluorocyclopentyl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol
CID 170240880
2-[3-[6-[[(1S,2S)-2-fluorocyclohexyl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol
CID 170240953
tert-butyl (3S,4S)-3-fluoro-4-[(6-imidazo[1,2-a]pyridin-3-yl-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 166962136

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[[3,5-difluoro-6-[7-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[[3,5-difluoro-6-[7-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate (CID 169074521) is tert-butyl (3S,4S)-3-[[3,5-difluoro-6-[7-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[[3,5-difluoro-6-[7-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[[3,5-difluoro-6-[7-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](Nc2nc(-c3cnc4cc(CO)c(C(C)(C)O)cn34)c(F)cc2F)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-[[3,5-difluoro-6-[7-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is XPHGHKRFGJQOTN-ROUUACIJSA-N. The full InChI is InChI=1S/C25H30F3N5O4/c1-24(2,3)37-23(35)32-10-17(28)18(11-32)30-22-16(27)7-15(26)21(31-22)19-8-29-20-6-13(12-34)14(9-33(19)20)25(4,5)36/h6-9,17-18,34,36H,10-12H2,1-5H3,(H,30,31)/t17-,18-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-[[3,5-difluoro-6-[7-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-[[3,5-difluoro-6-[7-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 521.54 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[[3,5-difluoro-6-[7-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 169074521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).