2-fluoro-2-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid

C20H20FN5O2S — CID 59468201

IUPAC2-fluoro-2-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid
SMILESO=C(O)C(F)C1CCN(c2ncc(-c3cccc(Nc4ccccn4)n3)s2)CC1
InChIInChI=1S/C20H20FN5O2S/c21-18(19(27)28)13-7-10-26(11-8-13)20-23-12-15(29-20)14-4-3-6-17(24-14)25-16-5-1-2-9-22-16/h1-6,9,12-13,18H,7-8,10-11H2,(H,27,28)(H,22,24,25)
InChIKeyDVXHGKFRLOIHFX-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.98
Rot. Bonds6

About 2-fluoro-2-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid

2-fluoro-2-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid (PubChem CID 59468201) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-fluoro-2-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-fluoro-2-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid
PubChem CID59468201
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Name2-fluoro-2-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid
SMILESO=C(O)C(F)C1CCN(c2ncc(-c3cccc(Nc4ccccn4)n3)s2)CC1
InChIInChI=1S/C20H20FN5O2S/c21-18(19(27)28)13-7-10-26(11-8-13)20-23-12-15(29-20)14-4-3-6-17(24-14)25-16-5-1-2-9-22-16/h1-6,9,12-13,18H,7-8,10-11H2,(H,27,28)(H,22,24,25)
InChIKeyDVXHGKFRLOIHFX-UHFFFAOYSA-N
XLogP3.98
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-fluoro-2-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid (CID 59468201) is 2-fluoro-2-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-fluoro-2-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-fluoro-2-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid is O=C(O)C(F)C1CCN(c2ncc(-c3cccc(Nc4ccccn4)n3)s2)CC1.
What is the InChIKey of 2-fluoro-2-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid?
The InChIKey is DVXHGKFRLOIHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c21-18(19(27)28)13-7-10-26(11-8-13)20-23-12-15(29-20)14-4-3-6-17(24-14)25-16-5-1-2-9-22-16/h1-6,9,12-13,18H,7-8,10-11H2,(H,27,28)(H,22,24,25).
What are the key properties of 2-fluoro-2-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid?
2-fluoro-2-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid has a molecular weight of 413.48 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[1-[5-[6-(pyridin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 59468201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).