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

C23H25F5N6O3 — CID 164561105

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1C[C@H](Nc2cc(F)cc(-c3cnc4cnc(C(C)(O)C(F)(F)F)cn34)n2)[C@@H](F)C1
InChIInChI=1S/C23H25F5N6O3/c1-21(2,3)37-20(35)33-9-13(25)15(10-33)32-18-6-12(24)5-14(31-18)16-7-30-19-8-29-17(11-34(16)19)22(4,36)23(26,27)28/h5-8,11,13,15,36H,9-10H2,1-4H3,(H,31,32)/t13-,15-,22?/m0/s1
InChIKeyGNSRLMHETHCTSD-HNDNAASHSA-N
MW528.48 g/mol
LogP4.07
Rot. Bonds4

About 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

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 (PubChem CID 164561105) has the molecular formula C23H25F5N6O3 and a molecular weight of 528.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID164561105
Molecular FormulaC23H25F5N6O3
Molecular Weight528.48 g/mol
Exact Mass528.19
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1C[C@H](Nc2cc(F)cc(-c3cnc4cnc(C(C)(O)C(F)(F)F)cn34)n2)[C@@H](F)C1
InChIInChI=1S/C23H25F5N6O3/c1-21(2,3)37-20(35)33-9-13(25)15(10-33)32-18-6-12(24)5-14(31-18)16-7-30-19-8-29-17(11-34(16)19)22(4,36)23(26,27)28/h5-8,11,13,15,36H,9-10H2,1-4H3,(H,31,32)/t13-,15-,22?/m0/s1
InChIKeyGNSRLMHETHCTSD-HNDNAASHSA-N
XLogP4.07
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.48
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

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-[[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
tert-butyl (3S,4S)-3-fluoro-4-[(6-imidazo[1,2-a]pyridin-3-yl-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 166962136
tert-butyl (3S,4S)-3-fluoro-4-[[6-[6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 163677775
(2R)-1,1,1-trifluoro-2-[3-[6-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-2-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]propan-2-ol
CID 167137335
tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 164537262
1,1,1-trifluoro-2-[3-[4-fluoro-6-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]imidazo[1,2-a]pyridin-6-yl]propan-2-ol
CID 166961583
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
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
tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-methoxy-6-[1-(oxan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 164537117

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C[C@H](Nc2cc(F)cc(-c3cnc4cnc(C(C)(O)C(F)(F)F)cn34)n2)[C@@H](F)C1.
What is the InChIKey of 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?
The InChIKey is GNSRLMHETHCTSD-HNDNAASHSA-N. The full InChI is InChI=1S/C23H25F5N6O3/c1-21(2,3)37-20(35)33-9-13(25)15(10-33)32-18-6-12(24)5-14(31-18)16-7-30-19-8-29-17(11-34(16)19)22(4,36)23(26,27)28/h5-8,11,13,15,36H,9-10H2,1-4H3,(H,31,32)/t13-,15-,22?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 528.48 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164561105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).