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

C25H26F3N5O3S — CID 153327531

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

4-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 153327531) has the molecular formula C25H26F3N5O3S and a molecular weight of 533.58 g/mol. Its IUPAC name is 4-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: 4-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• PubChem CID: 153327531
• Molecular Formula: C25H26F3N5O3S
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.17
• IUPAC Name: 4-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• SMILES: CCC1CN(c2ncc(C(F)(F)F)cn2)Cc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cn3)ccc21
• InChI: InChI=1S/C25H26F3N5O3S/c1-3-16-14-33(24-31-10-19(11-32-24)25(26,27)28)15-18-9-17(5-8-22(16)18)23(34)30-12-20-6-7-21(13-29-20)37(35,36)4-2/h5-11,13,16H,3-4,12,14-15H2,1-2H3,(H,30,34)
• InChIKey: IHNLYKIRZZHIGX-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 153327531) is 4-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

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

The canonical SMILES for 4-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is CCC1CN(c2ncc(C(F)(F)F)cn2)Cc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cn3)ccc21.

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

The InChIKey is IHNLYKIRZZHIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3S/c1-3-16-14-33(24-31-10-19(11-32-24)25(26,27)28)15-18-9-17(5-8-22(16)18)23(34)30-12-20-6-7-21(13-29-20)37(35,36)4-2/h5-11,13,16H,3-4,12,14-15H2,1-2H3,(H,30,34).

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

4-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 533.58 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 153327531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).