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

C16H17FN4O2 — CID 12042817

IUPAC3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(Nc3ncccn3)CC2)c(F)c1
InChIInChI=1S/C16H17FN4O2/c17-13-10-11(15(22)23)2-3-14(13)21-8-4-12(5-9-21)20-16-18-6-1-7-19-16/h1-3,6-7,10,12H,4-5,8-9H2,(H,22,23)(H,18,19,20)
InChIKeyVGOHNGQFOWCDHV-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.39
Rot. Bonds4

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

3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid (PubChem CID 12042817) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid
PubChem CID12042817
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(Nc3ncccn3)CC2)c(F)c1
InChIInChI=1S/C16H17FN4O2/c17-13-10-11(15(22)23)2-3-14(13)21-8-4-12(5-9-21)20-16-18-6-1-7-19-16/h1-3,6-7,10,12H,4-5,8-9H2,(H,22,23)(H,18,19,20)
InChIKeyVGOHNGQFOWCDHV-UHFFFAOYSA-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-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid (CID 12042817) is 3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCC(Nc3ncccn3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid?
The InChIKey is VGOHNGQFOWCDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2/c17-13-10-11(15(22)23)2-3-14(13)21-8-4-12(5-9-21)20-16-18-6-1-7-19-16/h1-3,6-7,10,12H,4-5,8-9H2,(H,22,23)(H,18,19,20).
What are the key properties of 3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid?
3-fluoro-4-[4-(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-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 12042817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).