tert-butyl 2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate

C28H33ClFN5O4 — CID 139401935

IUPACtert-butyl 2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
SMILESCOc1ccc(N(c2ccc(Cl)cc2)c2cncc(N3CCC(F)(COCC(=O)OC(C)(C)C)CC3)n2)nc1
InChIInChI=1S/C28H33ClFN5O4/c1-27(2,3)39-26(36)18-38-19-28(30)11-13-34(14-12-28)24-16-31-17-25(33-24)35(21-7-5-20(29)6-8-21)23-10-9-22(37-4)15-32-23/h5-10,15-17H,11-14,18-19H2,1-4H3
InChIKeyWJKKAUSNTNMEKQ-UHFFFAOYSA-N
MW558.05 g/mol
LogP5.67
Rot. Bonds9

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

tert-butyl 2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate (PubChem CID 139401935) has the molecular formula C28H33ClFN5O4 and a molecular weight of 558.05 g/mol. Its IUPAC name is tert-butyl 2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
PubChem CID139401935
Molecular FormulaC28H33ClFN5O4
Molecular Weight558.05 g/mol
Exact Mass557.22
IUPAC Nametert-butyl 2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
SMILESCOc1ccc(N(c2ccc(Cl)cc2)c2cncc(N3CCC(F)(COCC(=O)OC(C)(C)C)CC3)n2)nc1
InChIInChI=1S/C28H33ClFN5O4/c1-27(2,3)39-26(36)18-38-19-28(30)11-13-34(14-12-28)24-16-31-17-25(33-24)35(21-7-5-20(29)6-8-21)23-10-9-22(37-4)15-32-23/h5-10,15-17H,11-14,18-19H2,1-4H3
InChIKeyWJKKAUSNTNMEKQ-UHFFFAOYSA-N
XLogP5.67
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.05
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

Ethyl 2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-3-pyridinyl]oxy]acetate
CID 60100671
Ethyl 2-[[5-[(4-chloro-2-fluorophenyl)carbamoylamino]-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]oxy]acetate
CID 124158916
2-[[5-[(4-Chloro-2-fluorophenyl)carbamoylamino]-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]oxy]acetic acid
CID 124158957
2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid
CID 139401936
tert-butyl 2-[[4-fluoro-1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
CID 139401957
tert-butyl 2-[[1-[6-(4-chloro-N-(5-fluoro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
CID 139401960
2-[[4-fluoro-1-[6-(4-methoxy-N-pyridin-2-ylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid
CID 139401992
tert-butyl 2-[[4-fluoro-1-[6-(4-methoxy-N-pyridin-2-ylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
CID 139401993
2-[[4-fluoro-1-[6-(N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid
CID 139402186
tert-butyl 2-[[4-fluoro-1-[6-(N-(5-fluoro-2-pyridinyl)-3-methoxyanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
CID 139402205
tert-butyl 2-[[1-[6-(4-chloro-N-pyridin-2-ylanilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
CID 139402250
tert-butyl 2-[[4-fluoro-1-[6-(N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
CID 139402258

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate (CID 139401935) is tert-butyl 2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate is COc1ccc(N(c2ccc(Cl)cc2)c2cncc(N3CCC(F)(COCC(=O)OC(C)(C)C)CC3)n2)nc1.
What is the InChIKey of tert-butyl 2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate?
The InChIKey is WJKKAUSNTNMEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN5O4/c1-27(2,3)39-26(36)18-38-19-28(30)11-13-34(14-12-28)24-16-31-17-25(33-24)35(21-7-5-20(29)6-8-21)23-10-9-22(37-4)15-32-23/h5-10,15-17H,11-14,18-19H2,1-4H3.
What are the key properties of tert-butyl 2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate?
tert-butyl 2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate has a molecular weight of 558.05 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[6-(4-chloro-N-(5-methoxy-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate is sourced from PubChem (CID 139401935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).