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

C23H23ClFN5O3 — CID 139401972

IUPAC2-[[1-[6-(N-(4-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid
SMILESO=C(O)COCC1(F)CCN(c2cncc(N(c3ccccc3)c3cc(Cl)ccn3)n2)CC1
InChIInChI=1S/C23H23ClFN5O3/c24-17-6-9-27-19(12-17)30(18-4-2-1-3-5-18)21-14-26-13-20(28-21)29-10-7-23(25,8-11-29)16-33-15-22(31)32/h1-6,9,12-14H,7-8,10-11,15-16H2,(H,31,32)
InChIKeyXHXAVNHIZCOLAG-UHFFFAOYSA-N
MW471.92 g/mol
LogP4.40
Rot. Bonds8

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

2-[[1-[6-(N-(4-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid (PubChem CID 139401972) has the molecular formula C23H23ClFN5O3 and a molecular weight of 471.92 g/mol. Its IUPAC name is 2-[[1-[6-(N-(4-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[1-[6-(N-(4-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid
PubChem CID139401972
Molecular FormulaC23H23ClFN5O3
Molecular Weight471.92 g/mol
Exact Mass471.15
IUPAC Name2-[[1-[6-(N-(4-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid
SMILESO=C(O)COCC1(F)CCN(c2cncc(N(c3ccccc3)c3cc(Cl)ccn3)n2)CC1
InChIInChI=1S/C23H23ClFN5O3/c24-17-6-9-27-19(12-17)30(18-4-2-1-3-5-18)21-14-26-13-20(28-21)29-10-7-23(25,8-11-29)16-33-15-22(31)32/h1-6,9,12-14H,7-8,10-11,15-16H2,(H,31,32)
InChIKeyXHXAVNHIZCOLAG-UHFFFAOYSA-N
XLogP4.40
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[6-(N-(4-chloro-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
tert-butyl 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
CID 139401933
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-(4-chloro-N-(5-fluoro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid
CID 139401963
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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[6-(N-(4-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid?
The IUPAC name of 2-[[1-[6-(N-(4-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid (CID 139401972) is 2-[[1-[6-(N-(4-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[1-[6-(N-(4-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[1-[6-(N-(4-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid is O=C(O)COCC1(F)CCN(c2cncc(N(c3ccccc3)c3cc(Cl)ccn3)n2)CC1.
What is the InChIKey of 2-[[1-[6-(N-(4-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid?
The InChIKey is XHXAVNHIZCOLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O3/c24-17-6-9-27-19(12-17)30(18-4-2-1-3-5-18)21-14-26-13-20(28-21)29-10-7-23(25,8-11-29)16-33-15-22(31)32/h1-6,9,12-14H,7-8,10-11,15-16H2,(H,31,32).
What are the key properties of 2-[[1-[6-(N-(4-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid?
2-[[1-[6-(N-(4-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid has a molecular weight of 471.92 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[6-(N-(4-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid is sourced from PubChem (CID 139401972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).