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

C31H33F2N9O2 — CID 118140467

IUPAC3-[(3R)-3-[[5-fluoro-6-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-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(N3CCC(NCc4cc(F)ccc4O)CC3)c2F)C1
InChIInChI=1S/C31H33F2N9O2/c32-21-6-7-26(43)20(16-21)17-35-22-9-14-40(15-10-22)31-28(33)30(37-23-4-3-12-41(19-23)27(44)8-11-34)38-29(39-31)24-18-36-42-13-2-1-5-25(24)42/h1-2,5-7,13,16,18,22-23,35,43H,3-4,8-10,12,14-15,17,19H2,(H,37,38,39)/t23-/m1/s1
InChIKeyDCTXFJIJBXEKQC-HSZRJFAPSA-N
MW601.66 g/mol
LogP3.85
Rot. Bonds8

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

3-[(3R)-3-[[5-fluoro-6-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140467) has the molecular formula C31H33F2N9O2 and a molecular weight of 601.66 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-fluoro-6-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-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-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118140467
Molecular FormulaC31H33F2N9O2
Molecular Weight601.66 g/mol
Exact Mass601.27
IUPAC Name3-[(3R)-3-[[5-fluoro-6-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-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(N3CCC(NCc4cc(F)ccc4O)CC3)c2F)C1
InChIInChI=1S/C31H33F2N9O2/c32-21-6-7-26(43)20(16-21)17-35-22-9-14-40(15-10-22)31-28(33)30(37-23-4-3-12-41(19-23)27(44)8-11-34)38-29(39-31)24-18-36-42-13-2-1-5-25(24)42/h1-2,5-7,13,16,18,22-23,35,43H,3-4,8-10,12,14-15,17,19H2,(H,37,38,39)/t23-/m1/s1
InChIKeyDCTXFJIJBXEKQC-HSZRJFAPSA-N
XLogP3.85
TPSA134.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.66
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3-[(3R)-3-[[5-fluoro-6-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-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-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-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-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140467) is 3-[(3R)-3-[[5-fluoro-6-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-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-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-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-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-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(N3CCC(NCc4cc(F)ccc4O)CC3)c2F)C1.
What is the InChIKey of 3-[(3R)-3-[[5-fluoro-6-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is DCTXFJIJBXEKQC-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H33F2N9O2/c32-21-6-7-26(43)20(16-21)17-35-22-9-14-40(15-10-22)31-28(33)30(37-23-4-3-12-41(19-23)27(44)8-11-34)38-29(39-31)24-18-36-42-13-2-1-5-25(24)42/h1-2,5-7,13,16,18,22-23,35,43H,3-4,8-10,12,14-15,17,19H2,(H,37,38,39)/t23-/m1/s1.
What are the key properties of 3-[(3R)-3-[[5-fluoro-6-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[[5-fluoro-6-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 601.66 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[5-fluoro-6-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118140467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).