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

C26H32F3N7O2 — CID 166898007

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

1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-(trifluoromethyl)-1H-pyrazolo[5,4-c]pyridin-7-yl]amino]piperidin-1-yl]ethanone (PubChem CID 166898007) has the molecular formula C26H32F3N7O2 and a molecular weight of 531.58 g/mol. Its IUPAC name is 1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-(trifluoromethyl)-1H-pyrazolo[5,4-c]pyridin-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]-4-(trifluoromethyl)-1H-pyrazolo[5,4-c]pyridin-7-yl]amino]piperidin-1-yl]ethanone
• PubChem CID: 166898007
• Molecular Formula: C26H32F3N7O2
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.26
• IUPAC Name: 1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-(trifluoromethyl)-1H-pyrazolo[5,4-c]pyridin-7-yl]amino]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(Nc2ncc(C(F)(F)F)c3c(NC[C@@H](O)CN4CCc5ccccc5C4)n[nH]c23)CC1
• InChI: InChI=1S/C26H32F3N7O2/c1-16(37)36-10-7-19(8-11-36)32-25-23-22(21(13-31-25)26(27,28)29)24(34-33-23)30-12-20(38)15-35-9-6-17-4-2-3-5-18(17)14-35/h2-5,13,19-20,38H,6-12,14-15H2,1H3,(H,31,32)(H2,30,33,34)/t20-/m1/s1
• InChIKey: ZLLPFSNFHWKYGG-HXUWFJFHSA-N
• XLogP: 3.23
• TPSA: 109.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-(trifluoromethyl)-1H-pyrazolo[5,4-c]pyridin-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]-4-(trifluoromethyl)-1H-pyrazolo[5,4-c]pyridin-7-yl]amino]piperidin-1-yl]ethanone (CID 166898007) is 1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-(trifluoromethyl)-1H-pyrazolo[5,4-c]pyridin-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]-4-(trifluoromethyl)-1H-pyrazolo[5,4-c]pyridin-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]-4-(trifluoromethyl)-1H-pyrazolo[5,4-c]pyridin-7-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2ncc(C(F)(F)F)c3c(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]-4-(trifluoromethyl)-1H-pyrazolo[5,4-c]pyridin-7-yl]amino]piperidin-1-yl]ethanone?

The InChIKey is ZLLPFSNFHWKYGG-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H32F3N7O2/c1-16(37)36-10-7-19(8-11-36)32-25-23-22(21(13-31-25)26(27,28)29)24(34-33-23)30-12-20(38)15-35-9-6-17-4-2-3-5-18(17)14-35/h2-5,13,19-20,38H,6-12,14-15H2,1H3,(H,31,32)(H2,30,33,34)/t20-/m1/s1.

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

1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-(trifluoromethyl)-1H-pyrazolo[5,4-c]pyridin-7-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 531.58 g/mol, XLogP of 3.23, 7 rotatable bonds, 4 hydrogen bond donors, and 7 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]-4-(trifluoromethyl)-1H-pyrazolo[5,4-c]pyridin-7-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 166898007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).