4-ethyl-N-[1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C₂₆H₂₈F₃N₅O₄S — CID 153327510

About 4-ethyl-N-[1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

4-ethyl-N-[1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 153327510) has the molecular formula C₂₆H₂₈F₃N₅O₄S and a molecular weight of 563.60 g/mol. Its IUPAC name is 4-ethyl-N-[1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: 4-ethyl-N-[1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• PubChem CID: 153327510
• Molecular Formula: C₂₆H₂₈F₃N₅O₄S
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.18
• IUPAC Name: 4-ethyl-N-[1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• SMILES: CCC1CN(c2ncc(C(F)(F)F)cn2)Cc2cc(C(=O)NC(CO)c3ccc(S(=O)(=O)CC)cn3)ccc21
• InChI: InChI=1S/C26H28F3N5O4S/c1-3-16-13-34(25-31-10-19(11-32-25)26(27,28)29)14-18-9-17(5-7-21(16)18)24(36)33-23(15-35)22-8-6-20(12-30-22)39(37,38)4-2/h5-12,16,23,35H,3-4,13-15H2,1-2H3,(H,33,36)
• InChIKey: CLDTZFVVMPBAMV-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 125.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The IUPAC name of 4-ethyl-N-[1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 153327510) is 4-ethyl-N-[1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

What is the SMILES notation for 4-ethyl-N-[1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The canonical SMILES for 4-ethyl-N-[1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is CCC1CN(c2ncc(C(F)(F)F)cn2)Cc2cc(C(=O)NC(CO)c3ccc(S(=O)(=O)CC)cn3)ccc21.

What is the InChIKey of 4-ethyl-N-[1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The InChIKey is CLDTZFVVMPBAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O4S/c1-3-16-13-34(25-31-10-19(11-32-25)26(27,28)29)14-18-9-17(5-7-21(16)18)24(36)33-23(15-35)22-8-6-20(12-30-22)39(37,38)4-2/h5-12,16,23,35H,3-4,13-15H2,1-2H3,(H,33,36).

What are the key properties of 4-ethyl-N-[1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

4-ethyl-N-[1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 563.60 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-N-[1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 153327510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153327510 — identifiers, structure, computed properties (public domain)

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