tert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate

C20H22ClFN6O2 — CID 164560959

IUPACtert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Nc2cccc(-c3cnc4cnc(Cl)cn34)n2)[C@@H](F)C1
InChIInChI=1S/C20H22ClFN6O2/c1-20(2,3)30-19(29)27-9-12(22)14(10-27)26-17-6-4-5-13(25-17)15-7-24-18-8-23-16(21)11-28(15)18/h4-8,11-12,14H,9-10H2,1-3H3,(H,25,26)/t12-,14-/m0/s1
InChIKeyBMASBKVKMFEQSZ-JSGCOSHPSA-N
MW432.89 g/mol
LogP3.81
Rot. Bonds3

About tert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 164560959) has the molecular formula C20H22ClFN6O2 and a molecular weight of 432.89 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate
PubChem CID164560959
Molecular FormulaC20H22ClFN6O2
Molecular Weight432.89 g/mol
Exact Mass432.15
IUPAC Nametert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Nc2cccc(-c3cnc4cnc(Cl)cn34)n2)[C@@H](F)C1
InChIInChI=1S/C20H22ClFN6O2/c1-20(2,3)30-19(29)27-9-12(22)14(10-27)26-17-6-4-5-13(25-17)15-7-24-18-8-23-16(21)11-28(15)18/h4-8,11-12,14H,9-10H2,1-3H3,(H,25,26)/t12-,14-/m0/s1
InChIKeyBMASBKVKMFEQSZ-JSGCOSHPSA-N
XLogP3.81
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-fluoro-4-[(6-imidazo[1,2-a]pyridin-3-yl-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 166962136
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-[6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 163677775
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
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
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-[[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
tert-butyl 3-[[6-(6-chloro-7-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 166961772
tert-butyl 3-[[6-(6-cyclopropyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 166961888
tert-butyl 3-[[6-[6-(4,4-dimethyl-2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyrazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 164560908

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate (CID 164560959) is tert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](Nc2cccc(-c3cnc4cnc(Cl)cn34)n2)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is BMASBKVKMFEQSZ-JSGCOSHPSA-N. The full InChI is InChI=1S/C20H22ClFN6O2/c1-20(2,3)30-19(29)27-9-12(22)14(10-27)26-17-6-4-5-13(25-17)15-7-24-18-8-23-16(21)11-28(15)18/h4-8,11-12,14H,9-10H2,1-3H3,(H,25,26)/t12-,14-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 432.89 g/mol, XLogP of 3.81, 3 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-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 164560959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).