3-fluoro-4-[[5-fluoro-7-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid

C23H20F2N6O2 — CID 58057672

IUPAC3-fluoro-4-[[5-fluoro-7-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2ncnc3c2c(F)cn3C2CCN(c3ncccn3)CC2)c(F)c1
InChIInChI=1S/C23H20F2N6O2/c24-17-10-15(22(32)33)3-2-14(17)11-19-20-18(25)12-31(21(20)29-13-28-19)16-4-8-30(9-5-16)23-26-6-1-7-27-23/h1-3,6-7,10,12-13,16H,4-5,8-9,11H2,(H,32,33)
InChIKeyMTPCUMOUWWHTKF-UHFFFAOYSA-N
MW450.45 g/mol
LogP3.63
Rot. Bonds5

About 3-fluoro-4-[[5-fluoro-7-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid

3-fluoro-4-[[5-fluoro-7-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid (PubChem CID 58057672) has the molecular formula C23H20F2N6O2 and a molecular weight of 450.45 g/mol. Its IUPAC name is 3-fluoro-4-[[5-fluoro-7-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[5-fluoro-7-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid
PubChem CID58057672
Molecular FormulaC23H20F2N6O2
Molecular Weight450.45 g/mol
Exact Mass450.16
IUPAC Name3-fluoro-4-[[5-fluoro-7-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2ncnc3c2c(F)cn3C2CCN(c3ncccn3)CC2)c(F)c1
InChIInChI=1S/C23H20F2N6O2/c24-17-10-15(22(32)33)3-2-14(17)11-19-20-18(25)12-31(21(20)29-13-28-19)16-4-8-30(9-5-16)23-26-6-1-7-27-23/h1-3,6-7,10,12-13,16H,4-5,8-9,11H2,(H,32,33)
InChIKeyMTPCUMOUWWHTKF-UHFFFAOYSA-N
XLogP3.63
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[5-fluoro-7-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[[5-fluoro-7-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid (CID 58057672) is 3-fluoro-4-[[5-fluoro-7-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[5-fluoro-7-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[5-fluoro-7-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid is O=C(O)c1ccc(Cc2ncnc3c2c(F)cn3C2CCN(c3ncccn3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[5-fluoro-7-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid?
The InChIKey is MTPCUMOUWWHTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O2/c24-17-10-15(22(32)33)3-2-14(17)11-19-20-18(25)12-31(21(20)29-13-28-19)16-4-8-30(9-5-16)23-26-6-1-7-27-23/h1-3,6-7,10,12-13,16H,4-5,8-9,11H2,(H,32,33).
What are the key properties of 3-fluoro-4-[[5-fluoro-7-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid?
3-fluoro-4-[[5-fluoro-7-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid has a molecular weight of 450.45 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[5-fluoro-7-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 58057672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).