N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

C37H44FN5O6S — CID 71626578

About N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71626578) has the molecular formula C37H44FN5O6S and a molecular weight of 705.85 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 71626578
• Molecular Formula: C37H44FN5O6S
• Molecular Weight: 705.85 g/mol
• Exact Mass: 705.30
• IUPAC Name: N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)(=O)c3ccc(OC)c(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C37H44FN5O6S/c1-5-7-17-41(18-8-6-2)37(46)33-19-25(3)43(39-33)34-15-13-28(40-50(47,48)30-14-16-35(49-4)32(38)22-30)21-31(34)36(45)42-23-27-12-10-9-11-26(27)20-29(42)24-44/h9-16,19,21-22,29,40,44H,5-8,17-18,20,23-24H2,1-4H3/t29-/m0/s1
• InChIKey: LUOHIOBOTRBHDO-LJAQVGFWSA-N
• XLogP: 5.73
• TPSA: 134.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.85
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 71626578) is N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)(=O)c3ccc(OC)c(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

What is the InChIKey of N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is LUOHIOBOTRBHDO-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H44FN5O6S/c1-5-7-17-41(18-8-6-2)37(46)33-19-25(3)43(39-33)34-15-13-28(40-50(47,48)30-14-16-35(49-4)32(38)22-30)21-31(34)36(45)42-23-27-12-10-9-11-26(27)20-29(42)24-44/h9-16,19,21-22,29,40,44H,5-8,17-18,20,23-24H2,1-4H3/t29-/m0/s1.

What are the key properties of N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 705.85 g/mol, XLogP of 5.73, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71626578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).