2-[[1-[6-(4-chloro-N-(5-fluoro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid

C23H22ClF2N5O3 — CID 139401963

IUPAC2-[[1-[6-(4-chloro-N-(5-fluoro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid
SMILESO=C(O)COCC1(F)CCN(c2cncc(N(c3ccc(Cl)cc3)c3ccc(F)cn3)n2)CC1
InChIInChI=1S/C23H22ClF2N5O3/c24-16-1-4-18(5-2-16)31(19-6-3-17(25)11-28-19)21-13-27-12-20(29-21)30-9-7-23(26,8-10-30)15-34-14-22(32)33/h1-6,11-13H,7-10,14-15H2,(H,32,33)
InChIKeyYWSKHLPIDUDQNI-UHFFFAOYSA-N
MW489.91 g/mol
LogP4.54
Rot. Bonds8

About 2-[[1-[6-(4-chloro-N-(5-fluoro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid

2-[[1-[6-(4-chloro-N-(5-fluoro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid (PubChem CID 139401963) has the molecular formula C23H22ClF2N5O3 and a molecular weight of 489.91 g/mol. Its IUPAC name is 2-[[1-[6-(4-chloro-N-(5-fluoro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[1-[6-(4-chloro-N-(5-fluoro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid
PubChem CID139401963
Molecular FormulaC23H22ClF2N5O3
Molecular Weight489.91 g/mol
Exact Mass489.14
IUPAC Name2-[[1-[6-(4-chloro-N-(5-fluoro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid
SMILESO=C(O)COCC1(F)CCN(c2cncc(N(c3ccc(Cl)cc3)c3ccc(F)cn3)n2)CC1
InChIInChI=1S/C23H22ClF2N5O3/c24-16-1-4-18(5-2-16)31(19-6-3-17(25)11-28-19)21-13-27-12-20(29-21)30-9-7-23(26,8-10-30)15-34-14-22(32)33/h1-6,11-13H,7-10,14-15H2,(H,32,33)
InChIKeyYWSKHLPIDUDQNI-UHFFFAOYSA-N
XLogP4.54
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.91
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[6-(4-chloro-N-(5-fluoro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid with MolForge

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Related Compounds

2-[[1-[6-(N-(4-fluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid
CID 139401927
2-[[1-[6-(N-(5-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid
CID 139401932
2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid
CID 139401934
2-[[1-[6-(3-chloro-N-pyridin-2-ylanilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid
CID 139401950
tert-butyl 2-[[1-[6-(4-chloro-N-(5-fluoro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
CID 139401960
ethyl 2-[[4-fluoro-1-[6-(N-phenylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
CID 139401962
2-[[1-[6-(N-(4-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid
CID 139401972
tert-butyl 2-[[1-[6-(3-chloro-N-pyridin-2-ylanilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
CID 139401986
2-[[4-fluoro-1-[6-(N-(5-methyl-2-pyridinyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid
CID 139401988
tert-butyl 2-[[4-fluoro-1-[6-(N-(5-methyl-2-pyridinyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
CID 139401989
tert-butyl 2-[[1-[6-(N-(4-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
CID 139401996
tert-butyl 2-[[1-[6-(N-(5-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
CID 139401997

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[6-(4-chloro-N-(5-fluoro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid?
The IUPAC name of 2-[[1-[6-(4-chloro-N-(5-fluoro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid (CID 139401963) is 2-[[1-[6-(4-chloro-N-(5-fluoro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[1-[6-(4-chloro-N-(5-fluoro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[1-[6-(4-chloro-N-(5-fluoro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid is O=C(O)COCC1(F)CCN(c2cncc(N(c3ccc(Cl)cc3)c3ccc(F)cn3)n2)CC1.
What is the InChIKey of 2-[[1-[6-(4-chloro-N-(5-fluoro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid?
The InChIKey is YWSKHLPIDUDQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N5O3/c24-16-1-4-18(5-2-16)31(19-6-3-17(25)11-28-19)21-13-27-12-20(29-21)30-9-7-23(26,8-10-30)15-34-14-22(32)33/h1-6,11-13H,7-10,14-15H2,(H,32,33).
What are the key properties of 2-[[1-[6-(4-chloro-N-(5-fluoro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid?
2-[[1-[6-(4-chloro-N-(5-fluoro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid has a molecular weight of 489.91 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[6-(4-chloro-N-(5-fluoro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid is sourced from PubChem (CID 139401963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).