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

C21H22FN5O2S — CID 58707037

IUPAC2-fluoro-2-[1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid
SMILESCc1ccnc(Nc2cccc(-c3cnc(N4CCC(C(F)C(=O)O)CC4)s3)n2)c1
InChIInChI=1S/C21H22FN5O2S/c1-13-5-8-23-18(11-13)26-17-4-2-3-15(25-17)16-12-24-21(30-16)27-9-6-14(7-10-27)19(22)20(28)29/h2-5,8,11-12,14,19H,6-7,9-10H2,1H3,(H,28,29)(H,23,25,26)
InChIKeyHDEUHXPSJLXXLF-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.29
Rot. Bonds6

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

2-fluoro-2-[1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid (PubChem CID 58707037) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-fluoro-2-[1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-fluoro-2-[1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid
PubChem CID58707037
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name2-fluoro-2-[1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid
SMILESCc1ccnc(Nc2cccc(-c3cnc(N4CCC(C(F)C(=O)O)CC4)s3)n2)c1
InChIInChI=1S/C21H22FN5O2S/c1-13-5-8-23-18(11-13)26-17-4-2-3-15(25-17)16-12-24-21(30-16)27-9-6-14(7-10-27)19(22)20(28)29/h2-5,8,11-12,14,19H,6-7,9-10H2,1H3,(H,28,29)(H,23,25,26)
InChIKeyHDEUHXPSJLXXLF-UHFFFAOYSA-N
XLogP4.29
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.29
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-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-fluoro-2-[1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid (CID 58707037) is 2-fluoro-2-[1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-fluoro-2-[1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-fluoro-2-[1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid is Cc1ccnc(Nc2cccc(-c3cnc(N4CCC(C(F)C(=O)O)CC4)s3)n2)c1.
What is the InChIKey of 2-fluoro-2-[1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid?
The InChIKey is HDEUHXPSJLXXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-13-5-8-23-18(11-13)26-17-4-2-3-15(25-17)16-12-24-21(30-16)27-9-6-14(7-10-27)19(22)20(28)29/h2-5,8,11-12,14,19H,6-7,9-10H2,1H3,(H,28,29)(H,23,25,26).
What are the key properties of 2-fluoro-2-[1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid?
2-fluoro-2-[1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid has a molecular weight of 427.51 g/mol, XLogP of 4.29, 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-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 58707037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).