N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide

C42H44FN5O5 — CID 123770887

About N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 123770887) has the molecular formula C42H44FN5O5 and a molecular weight of 717.84 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 123770887
• Molecular Formula: C42H44FN5O5
• Molecular Weight: 717.84 g/mol
• Exact Mass: 717.33
• IUPAC Name: N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc(Oc4ccc(F)cc4)cc3)cc2C(=O)N2Cc3ccccc3CC2O)n1
• InChI: InChI=1S/C42H44FN5O5/c1-4-6-22-46(23-7-5-2)42(52)37-24-28(3)48(45-37)38-21-16-33(26-36(38)41(51)47-27-31-11-9-8-10-30(31)25-39(47)49)44-40(50)29-12-17-34(18-13-29)53-35-19-14-32(43)15-20-35/h8-21,24,26,39,49H,4-7,22-23,25,27H2,1-3H3,(H,44,50)
• InChIKey: QPULPYAZTGARAN-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.84
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 123770887) is N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc(Oc4ccc(F)cc4)cc3)cc2C(=O)N2Cc3ccccc3CC2O)n1.

What is the InChIKey of N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is QPULPYAZTGARAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44FN5O5/c1-4-6-22-46(23-7-5-2)42(52)37-24-28(3)48(45-37)38-21-16-33(26-36(38)41(51)47-27-31-11-9-8-10-30(31)25-39(47)49)44-40(50)29-12-17-34(18-13-29)53-35-19-14-32(43)15-20-35/h8-21,24,26,39,49H,4-7,22-23,25,27H2,1-3H3,(H,44,50).

What are the key properties of N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 717.84 g/mol, XLogP of 7.92, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-(3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123770887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).