3-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C26H24FN7O2 — CID 118140507

IUPAC3-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(-c3ccc(CO)cc3)c2F)C1
InChIInChI=1S/C26H24FN7O2/c27-23-24(18-8-6-17(16-35)7-9-18)31-25(20-14-29-34-13-2-1-5-21(20)34)32-26(23)30-19-4-3-12-33(15-19)22(36)10-11-28/h1-2,5-9,13-14,19,35H,3-4,10,12,15-16H2,(H,30,31,32)/t19-/m1/s1
InChIKeyNELXXPIFQJKEBR-LJQANCHMSA-N
MW485.52 g/mol
LogP3.41
Rot. Bonds6

About 3-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140507) has the molecular formula C26H24FN7O2 and a molecular weight of 485.52 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118140507
Molecular FormulaC26H24FN7O2
Molecular Weight485.52 g/mol
Exact Mass485.20
IUPAC Name3-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(-c3ccc(CO)cc3)c2F)C1
InChIInChI=1S/C26H24FN7O2/c27-23-24(18-8-6-17(16-35)7-9-18)31-25(20-14-29-34-13-2-1-5-21(20)34)32-26(23)30-19-4-3-12-33(15-19)22(36)10-11-28/h1-2,5-9,13-14,19,35H,3-4,10,12,15-16H2,(H,30,31,32)/t19-/m1/s1
InChIKeyNELXXPIFQJKEBR-LJQANCHMSA-N
XLogP3.41
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140507) is 3-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(-c3ccc(CO)cc3)c2F)C1.
What is the InChIKey of 3-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is NELXXPIFQJKEBR-LJQANCHMSA-N. The full InChI is InChI=1S/C26H24FN7O2/c27-23-24(18-8-6-17(16-35)7-9-18)31-25(20-14-29-34-13-2-1-5-21(20)34)32-26(23)30-19-4-3-12-33(15-19)22(36)10-11-28/h1-2,5-9,13-14,19,35H,3-4,10,12,15-16H2,(H,30,31,32)/t19-/m1/s1.
What are the key properties of 3-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 485.52 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118140507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).