1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone

C25H31F3N8O2 — CID 162518328

About 1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone

1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone (PubChem CID 162518328) has the molecular formula C25H31F3N8O2 and a molecular weight of 532.57 g/mol. Its IUPAC name is 1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone
• PubChem CID: 162518328
• Molecular Formula: C25H31F3N8O2
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.25
• IUPAC Name: 1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(Nc2nc(C(F)(F)F)nc3c(NC[C@@H](O)CN4CCc5ccccc5C4)n[nH]c23)CC1
• InChI: InChI=1S/C25H31F3N8O2/c1-15(37)36-10-7-18(8-11-36)30-23-21-20(31-24(32-23)25(26,27)28)22(34-33-21)29-12-19(38)14-35-9-6-16-4-2-3-5-17(16)13-35/h2-5,18-19,38H,6-14H2,1H3,(H2,29,33,34)(H,30,31,32)/t19-/m1/s1
• InChIKey: XFIWDZAALUISGS-LJQANCHMSA-N
• XLogP: 2.63
• TPSA: 122.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone (CID 162518328) is 1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2nc(C(F)(F)F)nc3c(NC[C@@H](O)CN4CCc5ccccc5C4)n[nH]c23)CC1.

What is the InChIKey of 1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone?

The InChIKey is XFIWDZAALUISGS-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31F3N8O2/c1-15(37)36-10-7-18(8-11-36)30-23-21-20(31-24(32-23)25(26,27)28)22(34-33-21)29-12-19(38)14-35-9-6-16-4-2-3-5-17(16)13-35/h2-5,18-19,38H,6-14H2,1H3,(H2,29,33,34)(H,30,31,32)/t19-/m1/s1.

What are the key properties of 1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone?

1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 532.57 g/mol, XLogP of 2.63, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 162518328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).