2,3-difluoro-4-[(3S)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid

C16H16F2N4O2 — CID 70101952

IUPAC2,3-difluoro-4-[(3S)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC[C@H](Nc3ncccn3)C2)c(F)c1F
InChIInChI=1S/C16H16F2N4O2/c17-13-11(15(23)24)4-5-12(14(13)18)22-8-1-3-10(9-22)21-16-19-6-2-7-20-16/h2,4-7,10H,1,3,8-9H2,(H,23,24)(H,19,20,21)/t10-/m0/s1
InChIKeyXMJLHSHCDMYONM-JTQLQIEISA-N
MW334.33 g/mol
LogP2.53
Rot. Bonds4

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

2,3-difluoro-4-[(3S)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid (PubChem CID 70101952) has the molecular formula C16H16F2N4O2 and a molecular weight of 334.33 g/mol. Its IUPAC name is 2,3-difluoro-4-[(3S)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[(3S)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid
PubChem CID70101952
Molecular FormulaC16H16F2N4O2
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name2,3-difluoro-4-[(3S)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC[C@H](Nc3ncccn3)C2)c(F)c1F
InChIInChI=1S/C16H16F2N4O2/c17-13-11(15(23)24)4-5-12(14(13)18)22-8-1-3-10(9-22)21-16-19-6-2-7-20-16/h2,4-7,10H,1,3,8-9H2,(H,23,24)(H,19,20,21)/t10-/m0/s1
InChIKeyXMJLHSHCDMYONM-JTQLQIEISA-N
XLogP2.53
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[(3S)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[(3S)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid (CID 70101952) is 2,3-difluoro-4-[(3S)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[(3S)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[(3S)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCC[C@H](Nc3ncccn3)C2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[(3S)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid?
The InChIKey is XMJLHSHCDMYONM-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16F2N4O2/c17-13-11(15(23)24)4-5-12(14(13)18)22-8-1-3-10(9-22)21-16-19-6-2-7-20-16/h2,4-7,10H,1,3,8-9H2,(H,23,24)(H,19,20,21)/t10-/m0/s1.
What are the key properties of 2,3-difluoro-4-[(3S)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid?
2,3-difluoro-4-[(3S)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid has a molecular weight of 334.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[(3S)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 70101952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).