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

C32H30FN9O2 — CID 118140466

IUPAC3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[[methyl(pyridin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCN(Cc1ccc(-c2nc(-c3cnn4ccccc34)nc(N[C@@H]3CCCN(C(=O)CC#N)C3)c2F)cc1O)c1ccncc1
InChIInChI=1S/C32H30FN9O2/c1-40(24-10-13-35-14-11-24)19-22-8-7-21(17-27(22)43)30-29(33)32(37-23-5-4-15-41(20-23)28(44)9-12-34)39-31(38-30)25-18-36-42-16-3-2-6-26(25)42/h2-3,6-8,10-11,13-14,16-18,23,43H,4-5,9,15,19-20H2,1H3,(H,37,38,39)/t23-/m1/s1
InChIKeyYGEGCCZIKVQXPE-HSZRJFAPSA-N
MW591.65 g/mol
LogP4.65
Rot. Bonds8

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

3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[[methyl(pyridin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140466) has the molecular formula C32H30FN9O2 and a molecular weight of 591.65 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[[methyl(pyridin-4-yl)amino]methyl]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-[3-hydroxy-4-[[methyl(pyridin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118140466
Molecular FormulaC32H30FN9O2
Molecular Weight591.65 g/mol
Exact Mass591.25
IUPAC Name3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[[methyl(pyridin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCN(Cc1ccc(-c2nc(-c3cnn4ccccc34)nc(N[C@@H]3CCCN(C(=O)CC#N)C3)c2F)cc1O)c1ccncc1
InChIInChI=1S/C32H30FN9O2/c1-40(24-10-13-35-14-11-24)19-22-8-7-21(17-27(22)43)30-29(33)32(37-23-5-4-15-41(20-23)28(44)9-12-34)39-31(38-30)25-18-36-42-16-3-2-6-26(25)42/h2-3,6-8,10-11,13-14,16-18,23,43H,4-5,9,15,19-20H2,1H3,(H,37,38,39)/t23-/m1/s1
InChIKeyYGEGCCZIKVQXPE-HSZRJFAPSA-N
XLogP4.65
TPSA135.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.65
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[[methyl(pyridin-4-yl)amino]methyl]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-[3-hydroxy-4-[[methyl(pyridin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140466) is 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[[methyl(pyridin-4-yl)amino]methyl]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-[3-hydroxy-4-[[methyl(pyridin-4-yl)amino]methyl]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-[3-hydroxy-4-[[methyl(pyridin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is CN(Cc1ccc(-c2nc(-c3cnn4ccccc34)nc(N[C@@H]3CCCN(C(=O)CC#N)C3)c2F)cc1O)c1ccncc1.
What is the InChIKey of 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[[methyl(pyridin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is YGEGCCZIKVQXPE-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H30FN9O2/c1-40(24-10-13-35-14-11-24)19-22-8-7-21(17-27(22)43)30-29(33)32(37-23-5-4-15-41(20-23)28(44)9-12-34)39-31(38-30)25-18-36-42-16-3-2-6-26(25)42/h2-3,6-8,10-11,13-14,16-18,23,43H,4-5,9,15,19-20H2,1H3,(H,37,38,39)/t23-/m1/s1.
What are the key properties of 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[[methyl(pyridin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[[methyl(pyridin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 591.65 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[[methyl(pyridin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118140466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).