N-[[6-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C27H30FN5O3S — CID 175514951

About N-[[6-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

N-[[6-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 175514951) has the molecular formula C27H30FN5O3S and a molecular weight of 523.63 g/mol. Its IUPAC name is N-[[6-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[6-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• PubChem CID: 175514951
• Molecular Formula: C27H30FN5O3S
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.21
• IUPAC Name: N-[[6-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• SMILES: CC1CCN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(N3CCc4ccc(F)cc4C3)n2)C1(C)C
• InChI: InChI=1S/C27H30FN5O3S/c1-18-11-15-33(27(18,2)3)25-22(6-5-13-29-25)26(34)31-37(35,36)24-8-4-7-23(30-24)32-14-12-19-9-10-21(28)16-20(19)17-32/h4-10,13,16,18H,11-12,14-15,17H2,1-3H3,(H,31,34)
• InChIKey: AJCWHGBODHKFCF-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[6-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

The IUPAC name of N-[[6-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 175514951) is N-[[6-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[[6-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[[6-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CCN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(N3CCc4ccc(F)cc4C3)n2)C1(C)C.

What is the InChIKey of N-[[6-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

The InChIKey is AJCWHGBODHKFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3S/c1-18-11-15-33(27(18,2)3)25-22(6-5-13-29-25)26(34)31-37(35,36)24-8-4-7-23(30-24)32-14-12-19-9-10-21(28)16-20(19)17-32/h4-10,13,16,18H,11-12,14-15,17H2,1-3H3,(H,31,34).

What are the key properties of N-[[6-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

N-[[6-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 523.63 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 175514951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).