tert-butyl (3S)-3-[[2-(2-aminopyrimidin-5-yl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-pyridinyl]sulfonylamino]piperidine-1-carboxylate

C26H30F3N7O5S — CID 178093571

IUPACtert-butyl (3S)-3-[[2-(2-aminopyrimidin-5-yl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-pyridinyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NS(=O)(=O)c2cc(-c3ccc(OCC(F)(F)F)nc3)nc(-c3cnc(N)nc3)c2)C1
InChIInChI=1S/C26H30F3N7O5S/c1-25(2,3)41-24(37)36-8-4-5-18(14-36)35-42(38,39)19-9-20(34-21(10-19)17-12-32-23(30)33-13-17)16-6-7-22(31-11-16)40-15-26(27,28)29/h6-7,9-13,18,35H,4-5,8,14-15H2,1-3H3,(H2,30,32,33)/t18-/m0/s1
InChIKeyBFKHLIWUBJVFTN-SFHVURJKSA-N
MW609.63 g/mol
LogP3.80
Rot. Bonds7

About tert-butyl (3S)-3-[[2-(2-aminopyrimidin-5-yl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-pyridinyl]sulfonylamino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[2-(2-aminopyrimidin-5-yl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-pyridinyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 178093571) has the molecular formula C26H30F3N7O5S and a molecular weight of 609.63 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-(2-aminopyrimidin-5-yl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-pyridinyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-(2-aminopyrimidin-5-yl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-pyridinyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID178093571
Molecular FormulaC26H30F3N7O5S
Molecular Weight609.63 g/mol
Exact Mass609.20
IUPAC Nametert-butyl (3S)-3-[[2-(2-aminopyrimidin-5-yl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-pyridinyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NS(=O)(=O)c2cc(-c3ccc(OCC(F)(F)F)nc3)nc(-c3cnc(N)nc3)c2)C1
InChIInChI=1S/C26H30F3N7O5S/c1-25(2,3)41-24(37)36-8-4-5-18(14-36)35-42(38,39)19-9-20(34-21(10-19)17-12-32-23(30)33-13-17)16-6-7-22(31-11-16)40-15-26(27,28)29/h6-7,9-13,18,35H,4-5,8,14-15H2,1-3H3,(H2,30,32,33)/t18-/m0/s1
InChIKeyBFKHLIWUBJVFTN-SFHVURJKSA-N
XLogP3.80
TPSA162.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.63
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S)-3-[[2-(2-aminopyrimidin-5-yl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-pyridinyl]sulfonylamino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 97171763
tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
CID 124908108
tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate
CID 168954024
[3-(methylamino)piperidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 119490982
tert-butyl 3-(ethylsulfonylamino)piperidine-1-carboxylate
CID 75994051
tert-butyl (3S)-3-[(5-amino-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 127264139
tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090
tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 66560214
tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
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tert-butyl 3-(6-methoxypyridine-3-carbonyl)piperidine-1-carboxylate
CID 164888365
tert-butyl 3-(carbamoylamino)piperidine-1-carboxylate
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tert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97168234

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-(2-aminopyrimidin-5-yl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-pyridinyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[2-(2-aminopyrimidin-5-yl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-pyridinyl]sulfonylamino]piperidine-1-carboxylate (CID 178093571) is tert-butyl (3S)-3-[[2-(2-aminopyrimidin-5-yl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-pyridinyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-(2-aminopyrimidin-5-yl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-pyridinyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[2-(2-aminopyrimidin-5-yl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-pyridinyl]sulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](NS(=O)(=O)c2cc(-c3ccc(OCC(F)(F)F)nc3)nc(-c3cnc(N)nc3)c2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[2-(2-aminopyrimidin-5-yl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-pyridinyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is BFKHLIWUBJVFTN-SFHVURJKSA-N. The full InChI is InChI=1S/C26H30F3N7O5S/c1-25(2,3)41-24(37)36-8-4-5-18(14-36)35-42(38,39)19-9-20(34-21(10-19)17-12-32-23(30)33-13-17)16-6-7-22(31-11-16)40-15-26(27,28)29/h6-7,9-13,18,35H,4-5,8,14-15H2,1-3H3,(H2,30,32,33)/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[2-(2-aminopyrimidin-5-yl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-pyridinyl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[2-(2-aminopyrimidin-5-yl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-pyridinyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 609.63 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-(2-aminopyrimidin-5-yl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-pyridinyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 178093571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).