3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid

C16H17FN4O2 — CID 70100091

IUPAC3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC[C@@H](Nc3ncccn3)C2)c(F)c1
InChIInChI=1S/C16H17FN4O2/c17-13-9-11(15(22)23)4-5-14(13)21-8-1-3-12(10-21)20-16-18-6-2-7-19-16/h2,4-7,9,12H,1,3,8,10H2,(H,22,23)(H,18,19,20)/t12-/m1/s1
InChIKeyPSKZXLJRRDTPGF-GFCCVEGCSA-N
MW316.34 g/mol
LogP2.39
Rot. Bonds4

About 3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid

3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid (PubChem CID 70100091) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid
PubChem CID70100091
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC[C@@H](Nc3ncccn3)C2)c(F)c1
InChIInChI=1S/C16H17FN4O2/c17-13-9-11(15(22)23)4-5-14(13)21-8-1-3-12(10-21)20-16-18-6-2-7-19-16/h2,4-7,9,12H,1,3,8,10H2,(H,22,23)(H,18,19,20)/t12-/m1/s1
InChIKeyPSKZXLJRRDTPGF-GFCCVEGCSA-N
XLogP2.39
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid (CID 70100091) is 3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCC[C@@H](Nc3ncccn3)C2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid?
The InChIKey is PSKZXLJRRDTPGF-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17FN4O2/c17-13-9-11(15(22)23)4-5-14(13)21-8-1-3-12(10-21)20-16-18-6-2-7-19-16/h2,4-7,9,12H,1,3,8,10H2,(H,22,23)(H,18,19,20)/t12-/m1/s1.
What are the key properties of 3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid?
3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid has a molecular weight of 316.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 70100091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).