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

C39H49FN10O2 — CID 118140361

IUPAC3-[(3R)-3-[[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl-(3-piperidin-1-ylpropyl)amino]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(N(CCCN4CCCCC4)Cc4cccc(O)c4)CC3)c2F)C1
InChIInChI=1S/C39H49FN10O2/c40-36-38(43-30-10-7-20-49(28-30)35(52)13-16-41)44-37(33-26-42-50-22-5-2-12-34(33)50)45-39(36)47-23-14-31(15-24-47)48(27-29-9-6-11-32(51)25-29)21-8-19-46-17-3-1-4-18-46/h2,5-6,9,11-12,22,25-26,30-31,51H,1,3-4,7-8,10,13-15,17-21,23-24,27-28H2,(H,43,44,45)/t30-/m1/s1
InChIKeyNRUXIKQJRABKFE-SSEXGKCCSA-N
MW708.89 g/mol
LogP5.30
Rot. Bonds12

About 3-[(3R)-3-[[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl-(3-piperidin-1-ylpropyl)amino]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-[(3-hydroxyphenyl)methyl-(3-piperidin-1-ylpropyl)amino]piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140361) has the molecular formula C39H49FN10O2 and a molecular weight of 708.89 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl-(3-piperidin-1-ylpropyl)amino]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-[(3-hydroxyphenyl)methyl-(3-piperidin-1-ylpropyl)amino]piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118140361
Molecular FormulaC39H49FN10O2
Molecular Weight708.89 g/mol
Exact Mass708.40
IUPAC Name3-[(3R)-3-[[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl-(3-piperidin-1-ylpropyl)amino]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(N(CCCN4CCCCC4)Cc4cccc(O)c4)CC3)c2F)C1
InChIInChI=1S/C39H49FN10O2/c40-36-38(43-30-10-7-20-49(28-30)35(52)13-16-41)44-37(33-26-42-50-22-5-2-12-34(33)50)45-39(36)47-23-14-31(15-24-47)48(27-29-9-6-11-32(51)25-29)21-8-19-46-17-3-1-4-18-46/h2,5-6,9,11-12,22,25-26,30-31,51H,1,3-4,7-8,10,13-15,17-21,23-24,27-28H2,(H,43,44,45)/t30-/m1/s1
InChIKeyNRUXIKQJRABKFE-SSEXGKCCSA-N
XLogP5.30
TPSA129.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.89
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[(3R)-3-[[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl-(3-piperidin-1-ylpropyl)amino]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-[(3-hydroxyphenyl)methyl-(3-piperidin-1-ylpropyl)amino]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-[(3-hydroxyphenyl)methyl-(3-piperidin-1-ylpropyl)amino]piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140361) is 3-[(3R)-3-[[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl-(3-piperidin-1-ylpropyl)amino]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-[(3-hydroxyphenyl)methyl-(3-piperidin-1-ylpropyl)amino]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-[(3-hydroxyphenyl)methyl-(3-piperidin-1-ylpropyl)amino]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(N(CCCN4CCCCC4)Cc4cccc(O)c4)CC3)c2F)C1.
What is the InChIKey of 3-[(3R)-3-[[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl-(3-piperidin-1-ylpropyl)amino]piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is NRUXIKQJRABKFE-SSEXGKCCSA-N. The full InChI is InChI=1S/C39H49FN10O2/c40-36-38(43-30-10-7-20-49(28-30)35(52)13-16-41)44-37(33-26-42-50-22-5-2-12-34(33)50)45-39(36)47-23-14-31(15-24-47)48(27-29-9-6-11-32(51)25-29)21-8-19-46-17-3-1-4-18-46/h2,5-6,9,11-12,22,25-26,30-31,51H,1,3-4,7-8,10,13-15,17-21,23-24,27-28H2,(H,43,44,45)/t30-/m1/s1.
What are the key properties of 3-[(3R)-3-[[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl-(3-piperidin-1-ylpropyl)amino]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-[(3-hydroxyphenyl)methyl-(3-piperidin-1-ylpropyl)amino]piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 708.89 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl-(3-piperidin-1-ylpropyl)amino]piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118140361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).