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

C33H38FN9O2 — CID 118140401

IUPAC3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCN1CCC(NCc2cc(O)cc(-c3nc(-c4cnn5ccccc45)nc(N(C)[C@@H]4CCCN(C(=O)CC#N)C4)c3F)c2)CC1
InChIInChI=1S/C33H38FN9O2/c1-40-14-9-24(10-15-40)36-19-22-16-23(18-26(44)17-22)31-30(34)33(41(2)25-6-5-12-42(21-25)29(45)8-11-35)39-32(38-31)27-20-37-43-13-4-3-7-28(27)43/h3-4,7,13,16-18,20,24-25,36,44H,5-6,8-10,12,14-15,19,21H2,1-2H3/t25-/m1/s1
InChIKeyACWMDTVWBMNVIY-RUZDIDTESA-N
MW611.73 g/mol
LogP3.83
Rot. Bonds8

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

3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140401) has the molecular formula C33H38FN9O2 and a molecular weight of 611.73 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118140401
Molecular FormulaC33H38FN9O2
Molecular Weight611.73 g/mol
Exact Mass611.31
IUPAC Name3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCN1CCC(NCc2cc(O)cc(-c3nc(-c4cnn5ccccc45)nc(N(C)[C@@H]4CCCN(C(=O)CC#N)C4)c3F)c2)CC1
InChIInChI=1S/C33H38FN9O2/c1-40-14-9-24(10-15-40)36-19-22-16-23(18-26(44)17-22)31-30(34)33(41(2)25-6-5-12-42(21-25)29(45)8-11-35)39-32(38-31)27-20-37-43-13-4-3-7-28(27)43/h3-4,7,13,16-18,20,24-25,36,44H,5-6,8-10,12,14-15,19,21H2,1-2H3/t25-/m1/s1
InChIKeyACWMDTVWBMNVIY-RUZDIDTESA-N
XLogP3.83
TPSA125.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.73
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-methylamino]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-[3-hydroxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140401) is 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropanenitrile is CN1CCC(NCc2cc(O)cc(-c3nc(-c4cnn5ccccc45)nc(N(C)[C@@H]4CCCN(C(=O)CC#N)C4)c3F)c2)CC1.
What is the InChIKey of 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is ACWMDTVWBMNVIY-RUZDIDTESA-N. The full InChI is InChI=1S/C33H38FN9O2/c1-40-14-9-24(10-15-40)36-19-22-16-23(18-26(44)17-22)31-30(34)33(41(2)25-6-5-12-42(21-25)29(45)8-11-35)39-32(38-31)27-20-37-43-13-4-3-7-28(27)43/h3-4,7,13,16-18,20,24-25,36,44H,5-6,8-10,12,14-15,19,21H2,1-2H3/t25-/m1/s1.
What are the key properties of 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 611.73 g/mol, XLogP of 3.83, 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-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118140401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).