N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide

C37H44FN5O4 — CID 123267006

About N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 123267006) has the molecular formula C37H44FN5O4 and a molecular weight of 641.79 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 123267006
• Molecular Formula: C37H44FN5O4
• Molecular Weight: 641.79 g/mol
• Exact Mass: 641.34
• IUPAC Name: N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccccc3F)cc2C(O)N2Cc3ccccc3CC2O)n1
• InChI: InChI=1S/C37H44FN5O4/c1-4-6-18-41(19-7-5-2)37(47)32-20-25(3)43(40-32)33-17-16-29(39-34(44)21-27-13-10-11-15-31(27)38)23-30(33)36(46)42-24-28-14-9-8-12-26(28)22-35(42)45/h8-17,20,23,35-36,45-46H,4-7,18-19,21-22,24H2,1-3H3,(H,39,44)
• InChIKey: TWCZNHHEMLCIGL-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 110.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.79
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 123267006) is N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccccc3F)cc2C(O)N2Cc3ccccc3CC2O)n1.

What is the InChIKey of N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is TWCZNHHEMLCIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44FN5O4/c1-4-6-18-41(19-7-5-2)37(47)32-20-25(3)43(40-32)33-17-16-29(39-34(44)21-27-13-10-11-15-31(27)38)23-30(33)36(46)42-24-28-14-9-8-12-26(28)22-35(42)45/h8-17,20,23,35-36,45-46H,4-7,18-19,21-22,24H2,1-3H3,(H,39,44).

What are the key properties of N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 641.79 g/mol, XLogP of 5.91, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123267006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).