tert-butyl 2-[[4-fluoro-1-[6-(N-(5-methyl-2-pyridinyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate

C28H34FN5O3 — CID 139401989

IUPACtert-butyl 2-[[4-fluoro-1-[6-(N-(5-methyl-2-pyridinyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
SMILESCc1ccc(N(c2ccccc2)c2cncc(N3CCC(F)(COCC(=O)OC(C)(C)C)CC3)n2)nc1
InChIInChI=1S/C28H34FN5O3/c1-21-10-11-23(31-16-21)34(22-8-6-5-7-9-22)25-18-30-17-24(32-25)33-14-12-28(29,13-15-33)20-36-19-26(35)37-27(2,3)4/h5-11,16-18H,12-15,19-20H2,1-4H3
InChIKeyLDGDUAZHECGCMR-UHFFFAOYSA-N
MW507.61 g/mol
LogP5.32
Rot. Bonds8

About tert-butyl 2-[[4-fluoro-1-[6-(N-(5-methyl-2-pyridinyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate

tert-butyl 2-[[4-fluoro-1-[6-(N-(5-methyl-2-pyridinyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate (PubChem CID 139401989) has the molecular formula C28H34FN5O3 and a molecular weight of 507.61 g/mol. Its IUPAC name is tert-butyl 2-[[4-fluoro-1-[6-(N-(5-methyl-2-pyridinyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-fluoro-1-[6-(N-(5-methyl-2-pyridinyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
PubChem CID139401989
Molecular FormulaC28H34FN5O3
Molecular Weight507.61 g/mol
Exact Mass507.26
IUPAC Nametert-butyl 2-[[4-fluoro-1-[6-(N-(5-methyl-2-pyridinyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
SMILESCc1ccc(N(c2ccccc2)c2cncc(N3CCC(F)(COCC(=O)OC(C)(C)C)CC3)n2)nc1
InChIInChI=1S/C28H34FN5O3/c1-21-10-11-23(31-16-21)34(22-8-6-5-7-9-22)25-18-30-17-24(32-25)33-14-12-28(29,13-15-33)20-36-19-26(35)37-27(2,3)4/h5-11,16-18H,12-15,19-20H2,1-4H3
InChIKeyLDGDUAZHECGCMR-UHFFFAOYSA-N
XLogP5.32
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[4-fluoro-1-[6-(N-(5-methyl-2-pyridinyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate with MolForge

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Related Compounds

2-(4-((5,6-Diphenyl-2-pyrazinyl)(1-methylethyl)amino)butoxy)acetic acid
CID 9931891
2-[4-[(5,6-Diphenylpyrazin-2-yl)-methylamino]butoxy]acetic acid
CID 10222052
2-[4-[(5,6-Diphenylpyrazin-2-yl)-prop-2-enylamino]butoxy]acetic acid
CID 18452649
Sodium 2-[4-[(5,6-diphenylpyrazin-2-yl)-ethylamino]butoxy]acetate
CID 44437035
Sodium 2-[4-[cyclopentyl-(5,6-diphenylpyrazin-2-yl)amino]butoxy]acetate
CID 44437043
Sodium 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]butoxy]acetate
CID 44437081
2-[4-[Benzyl-(5,6-diphenylpyrazin-2-yl)amino]butoxy]acetic acid
CID 44437044
1-[8-(3-Fluoro-phenyl)-[1,7]naphthyridin-6-yl]-piperidine-4-carboxylic acid ethyl ester
CID 10385049
Selexipag Impurity 63
CID 18452607
2-[4-[[5,6-Bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetic acid
CID 18452641
(S)-4-(2,2-Dimethyl-1,3-dioxa-8-azaspiro[4.5]decan-8-yl)-N2-[1-(4-fluorophenyl)ethyl]-N6-(pyrazin-2-yl)pyridine-2,6-diamine
CID 67007952
Tert-butyl 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetate
CID 69355475

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-fluoro-1-[6-(N-(5-methyl-2-pyridinyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[4-fluoro-1-[6-(N-(5-methyl-2-pyridinyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate (CID 139401989) is tert-butyl 2-[[4-fluoro-1-[6-(N-(5-methyl-2-pyridinyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[4-fluoro-1-[6-(N-(5-methyl-2-pyridinyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[4-fluoro-1-[6-(N-(5-methyl-2-pyridinyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate is Cc1ccc(N(c2ccccc2)c2cncc(N3CCC(F)(COCC(=O)OC(C)(C)C)CC3)n2)nc1.
What is the InChIKey of tert-butyl 2-[[4-fluoro-1-[6-(N-(5-methyl-2-pyridinyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
The InChIKey is LDGDUAZHECGCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-21-10-11-23(31-16-21)34(22-8-6-5-7-9-22)25-18-30-17-24(32-25)33-14-12-28(29,13-15-33)20-36-19-26(35)37-27(2,3)4/h5-11,16-18H,12-15,19-20H2,1-4H3.
What are the key properties of tert-butyl 2-[[4-fluoro-1-[6-(N-(5-methyl-2-pyridinyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
tert-butyl 2-[[4-fluoro-1-[6-(N-(5-methyl-2-pyridinyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate has a molecular weight of 507.61 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-fluoro-1-[6-(N-(5-methyl-2-pyridinyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate is sourced from PubChem (CID 139401989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).