1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone

C30H31F3N8O — CID 118396232

About 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone

1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone (PubChem CID 118396232) has the molecular formula C30H31F3N8O and a molecular weight of 576.63 g/mol. Its IUPAC name is 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone
• PubChem CID: 118396232
• Molecular Formula: C30H31F3N8O
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.26
• IUPAC Name: 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone
• SMILES: C[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2cnc(C4CC4)nc2)CC3)CCN1C(=O)Cn1ncc2cccnc21
• InChI: InChI=1S/C30H31F3N8O/c1-19-16-39(11-12-40(19)27(42)18-41-29-21(13-37-41)3-2-9-34-29)26-7-6-25(30(31,32)33)23-8-10-38(17-24(23)26)22-14-35-28(36-15-22)20-4-5-20/h2-3,6-7,9,13-15,19-20H,4-5,8,10-12,16-18H2,1H3/t19-/m1/s1
• InChIKey: PVVHGPJRFSLCDE-LJQANCHMSA-N
• XLogP: 4.42
• TPSA: 83.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?

The IUPAC name of 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone (CID 118396232) is 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone.

What is the SMILES notation for 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?

The canonical SMILES for 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone is C[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2cnc(C4CC4)nc2)CC3)CCN1C(=O)Cn1ncc2cccnc21.

What is the InChIKey of 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?

The InChIKey is PVVHGPJRFSLCDE-LJQANCHMSA-N. The full InChI is InChI=1S/C30H31F3N8O/c1-19-16-39(11-12-40(19)27(42)18-41-29-21(13-37-41)3-2-9-34-29)26-7-6-25(30(31,32)33)23-8-10-38(17-24(23)26)22-14-35-28(36-15-22)20-4-5-20/h2-3,6-7,9,13-15,19-20H,4-5,8,10-12,16-18H2,1H3/t19-/m1/s1.

What are the key properties of 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?

1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone has a molecular weight of 576.63 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone is sourced from PubChem (CID 118396232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).