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

C32H35FN8O2 — CID 118140537

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

3-[(3R)-3-[[6-[4-(1-ethylpiperidin-4-yl)oxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140537) has the molecular formula C32H35FN8O2 and a molecular weight of 582.68 g/mol. Its IUPAC name is 3-[(3R)-3-[[6-[4-(1-ethylpiperidin-4-yl)oxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[(3R)-3-[[6-[4-(1-ethylpiperidin-4-yl)oxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 118140537
• Molecular Formula: C32H35FN8O2
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.29
• IUPAC Name: 3-[(3R)-3-[[6-[4-(1-ethylpiperidin-4-yl)oxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: CCN1CCC(Oc2ccc(-c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)cc2)CC1
• InChI: InChI=1S/C32H35FN8O2/c1-2-39-18-13-25(14-19-39)43-24-10-8-22(9-11-24)30-29(33)32(36-23-6-5-16-40(21-23)28(42)12-15-34)38-31(37-30)26-20-35-41-17-4-3-7-27(26)41/h3-4,7-11,17,20,23,25H,2,5-6,12-14,16,18-19,21H2,1H3,(H,36,37,38)/t23-/m1/s1
• InChIKey: IEOKXHDBXYZVGO-HSZRJFAPSA-N
• XLogP: 4.78
• TPSA: 111.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[6-[4-(1-ethylpiperidin-4-yl)oxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[(3R)-3-[[6-[4-(1-ethylpiperidin-4-yl)oxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140537) is 3-[(3R)-3-[[6-[4-(1-ethylpiperidin-4-yl)oxyphenyl]-5-fluoro-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-[[6-[4-(1-ethylpiperidin-4-yl)oxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[(3R)-3-[[6-[4-(1-ethylpiperidin-4-yl)oxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is CCN1CCC(Oc2ccc(-c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)cc2)CC1.

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

The InChIKey is IEOKXHDBXYZVGO-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H35FN8O2/c1-2-39-18-13-25(14-19-39)43-24-10-8-22(9-11-24)30-29(33)32(36-23-6-5-16-40(21-23)28(42)12-15-34)38-31(37-30)26-20-35-41-17-4-3-7-27(26)41/h3-4,7-11,17,20,23,25H,2,5-6,12-14,16,18-19,21H2,1H3,(H,36,37,38)/t23-/m1/s1.

What are the key properties of 3-[(3R)-3-[[6-[4-(1-ethylpiperidin-4-yl)oxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

3-[(3R)-3-[[6-[4-(1-ethylpiperidin-4-yl)oxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 582.68 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[[6-[4-(1-ethylpiperidin-4-yl)oxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118140537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).