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

C29H37FN10O — CID 118140411

About 3-[(3R)-3-[[5-fluoro-6-[4-(piperidin-4-ylmethyl)piperazin-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-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140411) has the molecular formula C29H37FN10O and a molecular weight of 560.68 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-fluoro-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[(3R)-3-[[5-fluoro-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 118140411
• Molecular Formula: C29H37FN10O
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.31
• IUPAC Name: 3-[(3R)-3-[[5-fluoro-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(CC4CCNCC4)CC3)c2F)C1
• InChI: InChI=1S/C29H37FN10O/c30-26-28(34-22-4-3-12-39(20-22)25(41)6-9-31)35-27(23-18-33-40-13-2-1-5-24(23)40)36-29(26)38-16-14-37(15-17-38)19-21-7-10-32-11-8-21/h1-2,5,13,18,21-22,32H,3-4,6-8,10-12,14-17,19-20H2,(H,34,35,36)/t22-/m1/s1
• InChIKey: WJVYZVVXXLREFM-JOCHJYFZSA-N
• XLogP: 2.37
• TPSA: 117.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[5-fluoro-6-[4-(piperidin-4-ylmethyl)piperazin-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-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140411) is 3-[(3R)-3-[[5-fluoro-6-[4-(piperidin-4-ylmethyl)piperazin-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-(piperidin-4-ylmethyl)piperazin-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-(piperidin-4-ylmethyl)piperazin-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(N3CCN(CC4CCNCC4)CC3)c2F)C1.

What is the InChIKey of 3-[(3R)-3-[[5-fluoro-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The InChIKey is WJVYZVVXXLREFM-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H37FN10O/c30-26-28(34-22-4-3-12-39(20-22)25(41)6-9-31)35-27(23-18-33-40-13-2-1-5-24(23)40)36-29(26)38-16-14-37(15-17-38)19-21-7-10-32-11-8-21/h1-2,5,13,18,21-22,32H,3-4,6-8,10-12,14-17,19-20H2,(H,34,35,36)/t22-/m1/s1.

What are the key properties of 3-[(3R)-3-[[5-fluoro-6-[4-(piperidin-4-ylmethyl)piperazin-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-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 560.68 g/mol, XLogP of 2.37, 7 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-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118140411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).