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

C21H24ClFN6O2 — CID 164560989

IUPACtert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](F)[C@@H](Nc2cccc(-c3cnc4cnc(Cl)cn34)n2)C1
InChIInChI=1S/C21H24ClFN6O2/c1-21(2,3)31-20(30)28-8-7-13(23)15(11-28)27-18-6-4-5-14(26-18)16-9-25-19-10-24-17(22)12-29(16)19/h4-6,9-10,12-13,15H,7-8,11H2,1-3H3,(H,26,27)/t13-,15-/m0/s1
InChIKeyFGOAEQBIAFTILJ-ZFWWWQNUSA-N
MW446.91 g/mol
LogP4.20
Rot. Bonds3

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

tert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate (PubChem CID 164560989) has the molecular formula C21H24ClFN6O2 and a molecular weight of 446.91 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate
PubChem CID164560989
Molecular FormulaC21H24ClFN6O2
Molecular Weight446.91 g/mol
Exact Mass446.16
IUPAC Nametert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](F)[C@@H](Nc2cccc(-c3cnc4cnc(Cl)cn34)n2)C1
InChIInChI=1S/C21H24ClFN6O2/c1-21(2,3)31-20(30)28-8-7-13(23)15(11-28)27-18-6-4-5-14(26-18)16-9-25-19-10-24-17(22)12-29(16)19/h4-6,9-10,12-13,15H,7-8,11H2,1-3H3,(H,26,27)/t13-,15-/m0/s1
InChIKeyFGOAEQBIAFTILJ-ZFWWWQNUSA-N
XLogP4.20
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.20
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-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate (CID 164560989) is tert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropiperidine-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-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](F)[C@@H](Nc2cccc(-c3cnc4cnc(Cl)cn34)n2)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate?
The InChIKey is FGOAEQBIAFTILJ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H24ClFN6O2/c1-21(2,3)31-20(30)28-8-7-13(23)15(11-28)27-18-6-4-5-14(26-18)16-9-25-19-10-24-17(22)12-29(16)19/h4-6,9-10,12-13,15H,7-8,11H2,1-3H3,(H,26,27)/t13-,15-/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-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4S)-3-[[6-(6-chloroimidazo[1,2-a]pyrazin-3-yl)-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate has a molecular weight of 446.91 g/mol, XLogP of 4.20, 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-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 164560989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).