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

C39H49FN10O2 — CID 118140543

IUPAC3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-5-[[[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]amino]methyl]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(-c3cc(O)cc(CNC4CCN(CCCN5CCCCC5)CC4)c3)c2F)C1
InChIInChI=1S/C39H49FN10O2/c40-36-37(29-22-28(23-32(51)24-29)25-42-30-11-20-48(21-12-30)17-7-16-47-14-3-1-4-15-47)45-38(33-26-43-50-19-5-2-9-34(33)50)46-39(36)44-31-8-6-18-49(27-31)35(52)10-13-41/h2,5,9,19,22-24,26,30-31,42,51H,1,3-4,6-8,10-12,14-18,20-21,25,27H2,(H,44,45,46)/t31-/m1/s1
InChIKeyBTFZGELQJHWQKM-WJOKGBTCSA-N
MW708.89 g/mol
LogP5.05
Rot. Bonds12

About 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-5-[[[1-(3-piperidin-1-ylpropyl)piperidin-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-5-[[[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140543) has the molecular formula C39H49FN10O2 and a molecular weight of 708.89 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-5-[[[1-(3-piperidin-1-ylpropyl)piperidin-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-5-[[[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118140543
Molecular FormulaC39H49FN10O2
Molecular Weight708.89 g/mol
Exact Mass708.40
IUPAC Name3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-5-[[[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]amino]methyl]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(-c3cc(O)cc(CNC4CCN(CCCN5CCCCC5)CC4)c3)c2F)C1
InChIInChI=1S/C39H49FN10O2/c40-36-37(29-22-28(23-32(51)24-29)25-42-30-11-20-48(21-12-30)17-7-16-47-14-3-1-4-15-47)45-38(33-26-43-50-19-5-2-9-34(33)50)46-39(36)44-31-8-6-18-49(27-31)35(52)10-13-41/h2,5,9,19,22-24,26,30-31,42,51H,1,3-4,6-8,10-12,14-18,20-21,25,27H2,(H,44,45,46)/t31-/m1/s1
InChIKeyBTFZGELQJHWQKM-WJOKGBTCSA-N
XLogP5.05
TPSA137.95 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.89
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-5-[[[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]amino]methyl]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-[3-hydroxy-5-[[[1-(3-piperidin-1-ylpropyl)piperidin-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-5-[[[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140543) is 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-5-[[[1-(3-piperidin-1-ylpropyl)piperidin-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-5-[[[1-(3-piperidin-1-ylpropyl)piperidin-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-5-[[[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]amino]methyl]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(-c3cc(O)cc(CNC4CCN(CCCN5CCCCC5)CC4)c3)c2F)C1.
What is the InChIKey of 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-5-[[[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is BTFZGELQJHWQKM-WJOKGBTCSA-N. The full InChI is InChI=1S/C39H49FN10O2/c40-36-37(29-22-28(23-32(51)24-29)25-42-30-11-20-48(21-12-30)17-7-16-47-14-3-1-4-15-47)45-38(33-26-43-50-19-5-2-9-34(33)50)46-39(36)44-31-8-6-18-49(27-31)35(52)10-13-41/h2,5,9,19,22-24,26,30-31,42,51H,1,3-4,6-8,10-12,14-18,20-21,25,27H2,(H,44,45,46)/t31-/m1/s1.
What are the key properties of 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-5-[[[1-(3-piperidin-1-ylpropyl)piperidin-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-5-[[[1-(3-piperidin-1-ylpropyl)piperidin-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 708.89 g/mol, XLogP of 5.05, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-5-[[[1-(3-piperidin-1-ylpropyl)piperidin-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 118140543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).